(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane

C182H332N42O32 — CID 157389150

IUPAC(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane
SMILESC.C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(N)=O)C(C)C)C(C)C)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C92H165N21O17.C88H159N21O15.2CH4/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-37-79(123)111-80(57(8)9)76(120)48-64(35-30-41-106-92(101)102)88(130)113-42-31-36-70(113)75(119)52-67(56(6)7)87(129)108-60(13)72(116)49-65(51-78(93)122)86(128)107-59(12)71(115)45-61(32-27-38-103-89(95)96)83(125)109-68(43-54(2)3)73(117)46-62(33-28-39-104-90(97)98)84(126)110-69(44-55(4)5)74(118)47-63(34-29-40-105-91(99)100)85(127)112-81(58(10)11)77(121)50-66(53-114)82(94)124;1-14-15-16-17-18-19-20-21-22-23-24-25-26-37-75(117)107-76(55(8)9)73(115)48-62(35-30-41-102-88(97)98)84(124)109-42-31-36-67(109)72(114)51-64(54(6)7)83(123)104-58(13)69(111)49-63(50-74(89)116)82(122)103-57(12)68(110)45-59(32-27-38-99-85(91)92)79(119)105-65(43-52(2)3)70(112)46-60(33-28-39-100-86(93)94)80(120)106-66(44-53(4)5)71(113)47-61(34-29-40-101-87(95)96)81(121)108-77(56(10)11)78(90)118;;/h54-70,80-81,114H,14-53H2,1-13H3,(H2,93,122)(H2,94,124)(H,107,128)(H,108,129)(H,109,125)(H,110,126)(H,111,123)(H,112,127)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106);52-67,76-77H,14-51H2,1-13H3,(H2,89,116)(H2,90,118)(H,103,122)(H,104,123)(H,105,119)(H,106,120)(H,107,117)(H,108,121)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H4,97,98,102);2*1H4/t59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,80-,81-;57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,76-,77-;;/m00../s1
InChIKeyBLUDRDCWJBKOHK-QUVNQQAXSA-N
MW3620.92 g/mol
LogP9.83
Rot. Bonds144

About (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane

(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane (PubChem CID 157389150) has the molecular formula C182H332N42O32 and a molecular weight of 3620.92 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane.

Molecular Properties

Compound Name(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane
PubChem CID157389150
Molecular FormulaC182H332N42O32
Molecular Weight3620.92 g/mol
Exact Mass3618.56
IUPAC Name(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane
SMILESC.C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(N)=O)C(C)C)C(C)C)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C92H165N21O17.C88H159N21O15.2CH4/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-37-79(123)111-80(57(8)9)76(120)48-64(35-30-41-106-92(101)102)88(130)113-42-31-36-70(113)75(119)52-67(56(6)7)87(129)108-60(13)72(116)49-65(51-78(93)122)86(128)107-59(12)71(115)45-61(32-27-38-103-89(95)96)83(125)109-68(43-54(2)3)73(117)46-62(33-28-39-104-90(97)98)84(126)110-69(44-55(4)5)74(118)47-63(34-29-40-105-91(99)100)85(127)112-81(58(10)11)77(121)50-66(53-114)82(94)124;1-14-15-16-17-18-19-20-21-22-23-24-25-26-37-75(117)107-76(55(8)9)73(115)48-62(35-30-41-102-88(97)98)84(124)109-42-31-36-67(109)72(114)51-64(54(6)7)83(123)104-58(13)69(111)49-63(50-74(89)116)82(122)103-57(12)68(110)45-59(32-27-38-99-85(91)92)79(119)105-65(43-52(2)3)70(112)46-60(33-28-39-100-86(93)94)80(120)106-66(44-53(4)5)71(113)47-61(34-29-40-101-87(95)96)81(121)108-77(56(10)11)78(90)118;;/h54-70,80-81,114H,14-53H2,1-13H3,(H2,93,122)(H2,94,124)(H,107,128)(H,108,129)(H,109,125)(H,110,126)(H,111,123)(H,112,127)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106);52-67,76-77H,14-51H2,1-13H3,(H2,89,116)(H2,90,118)(H,103,122)(H,104,123)(H,105,119)(H,106,120)(H,107,117)(H,108,121)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H4,97,98,102);2*1H4/t59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,80-,81-;57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,76-,77-;;/m00../s1
InChIKeyBLUDRDCWJBKOHK-QUVNQQAXSA-N
XLogP9.83
TPSA1319.52 Ų
H-Bond Donors33
H-Bond Acceptors40
Rotatable Bonds144
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003620.92
LogP ≤ 59.83
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1040

Analyze (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane?
The IUPAC name of (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane (CID 157389150) is (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane.
What is the SMILES notation for (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane?
The canonical SMILES for (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane is C.C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CO)C(N)=O)C(C)C)C(C)C)C(C)C.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane?
The InChIKey is BLUDRDCWJBKOHK-QUVNQQAXSA-N. The full InChI is InChI=1S/C92H165N21O17.C88H159N21O15.2CH4/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-37-79(123)111-80(57(8)9)76(120)48-64(35-30-41-106-92(101)102)88(130)113-42-31-36-70(113)75(119)52-67(56(6)7)87(129)108-60(13)72(116)49-65(51-78(93)122)86(128)107-59(12)71(115)45-61(32-27-38-103-89(95)96)83(125)109-68(43-54(2)3)73(117)46-62(33-28-39-104-90(97)98)84(126)110-69(44-55(4)5)74(118)47-63(34-29-40-105-91(99)100)85(127)112-81(58(10)11)77(121)50-66(53-114)82(94)124;1-14-15-16-17-18-19-20-21-22-23-24-25-26-37-75(117)107-76(55(8)9)73(115)48-62(35-30-41-102-88(97)98)84(124)109-42-31-36-67(109)72(114)51-64(54(6)7)83(123)104-58(13)69(111)49-63(50-74(89)116)82(122)103-57(12)68(110)45-59(32-27-38-99-85(91)92)79(119)105-65(43-52(2)3)70(112)46-60(33-28-39-100-86(93)94)80(120)106-66(44-53(4)5)71(113)47-61(34-29-40-101-87(95)96)81(121)108-77(56(10)11)78(90)118;;/h54-70,80-81,114H,14-53H2,1-13H3,(H2,93,122)(H2,94,124)(H,107,128)(H,108,129)(H,109,125)(H,110,126)(H,111,123)(H,112,127)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106);52-67,76-77H,14-51H2,1-13H3,(H2,89,116)(H2,90,118)(H,103,122)(H,104,123)(H,105,119)(H,106,120)(H,107,117)(H,108,121)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H4,97,98,102);2*1H4/t59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,80-,81-;57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,76-,77-;;/m00../s1.
What are the key properties of (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane?
(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane has a molecular weight of 3620.92 g/mol, XLogP of 9.83, 144 rotatable bonds, 33 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(3S,6S)-7-amino-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;(2S)-N-[(2S,5R)-5-[[(4S,7R)-7-[[(4S,7R)-7-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[(3S)-3-[[(2S)-4-[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]butanediamide;methane is sourced from PubChem (CID 157389150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).