(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium

C155H217N21O53S3Tc2 — CID 162270572

IUPAC(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium
SMILESC.C.CN[C@@H](CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)/[N+](C)=C(/CC(=O)O)C(=O)N(C)[C@@H](C[S-])C(=O)O.CN[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)/[N+](C)=C(/CC(=O)O)C(=O)N(C)[C@@H](C[S-])C(=O)O.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.O=[Tc].O=[Tc]
InChIInChI=1S/2C52H71N7O17S.C49H67N7O17S.2CH4.2O.2Tc/c2*1-53-39(48(69)58(2)40(29-46(66)67)49(70)59(3)41(31-77)51(73)74)30-54-47(68)35(26-33-16-10-8-11-17-33)28-42(62)38(27-34-18-12-9-13-19-34)55-43(63)21-15-7-5-4-6-14-20-36(61)22-23-37(50(71)72)56-52(75)57-44(76-32-60)24-25-45(64)65;50-34(45(66)53-37(26-43(63)64)46(67)54-38(28-74)48(70)71)27-51-44(65)32(23-30-13-7-5-8-14-30)25-39(59)36(24-31-15-9-6-10-16-31)52-40(60)18-12-4-2-1-3-11-17-33(58)19-20-35(47(68)69)55-49(72)56-41(73-29-57)21-22-42(61)62;;;;;;/h2*8-13,16-19,32,35,37-39,41,44,53H,4-7,14-15,20-31H2,1-3H3,(H8-,54,55,56,57,63,64,65,66,67,68,71,72,73,74,75,77);5-10,13-16,29,32,34-38,41,74H,1-4,11-12,17-28,50H2,(H,51,65)(H,52,60)(H,53,66)(H,54,67)(H,61,62)(H,63,64)(H,68,69)(H,70,71)(H2,55,56,72);2*1H4;;;;/b2*58-40-;;;;;;;/t35?,37-,38-,39-,41-,44+;35-,37+,38+,39+,41+,44-;32-,34+,35+,36+,37+,38+,41-;;;;;;/m011....../s1
InChIKeyZUPYFELWFMRQNW-XJHWLXGTSA-N
MW3514.74 g/mol
LogP4.78
Rot. Bonds117

About (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium

(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium (PubChem CID 162270572) has the molecular formula C155H217N21O53S3Tc2 and a molecular weight of 3514.74 g/mol. Its IUPAC name is (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium.

Molecular Properties

Compound Name(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium
PubChem CID162270572
Molecular FormulaC155H217N21O53S3Tc2
Molecular Weight3514.74 g/mol
Exact Mass3510.22
IUPAC Name(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium
SMILESC.C.CN[C@@H](CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)/[N+](C)=C(/CC(=O)O)C(=O)N(C)[C@@H](C[S-])C(=O)O.CN[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)/[N+](C)=C(/CC(=O)O)C(=O)N(C)[C@@H](C[S-])C(=O)O.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.O=[Tc].O=[Tc]
InChIInChI=1S/2C52H71N7O17S.C49H67N7O17S.2CH4.2O.2Tc/c2*1-53-39(48(69)58(2)40(29-46(66)67)49(70)59(3)41(31-77)51(73)74)30-54-47(68)35(26-33-16-10-8-11-17-33)28-42(62)38(27-34-18-12-9-13-19-34)55-43(63)21-15-7-5-4-6-14-20-36(61)22-23-37(50(71)72)56-52(75)57-44(76-32-60)24-25-45(64)65;50-34(45(66)53-37(26-43(63)64)46(67)54-38(28-74)48(70)71)27-51-44(65)32(23-30-13-7-5-8-14-30)25-39(59)36(24-31-15-9-6-10-16-31)52-40(60)18-12-4-2-1-3-11-17-33(58)19-20-35(47(68)69)55-49(72)56-41(73-29-57)21-22-42(61)62;;;;;;/h2*8-13,16-19,32,35,37-39,41,44,53H,4-7,14-15,20-31H2,1-3H3,(H8-,54,55,56,57,63,64,65,66,67,68,71,72,73,74,75,77);5-10,13-16,29,32,34-38,41,74H,1-4,11-12,17-28,50H2,(H,51,65)(H,52,60)(H,53,66)(H,54,67)(H,61,62)(H,63,64)(H,68,69)(H,70,71)(H2,55,56,72);2*1H4;;;;/b2*58-40-;;;;;;;/t35?,37-,38-,39-,41-,44+;35-,37+,38+,39+,41+,44-;32-,34+,35+,36+,37+,38+,41-;;;;;;/m011....../s1
InChIKeyZUPYFELWFMRQNW-XJHWLXGTSA-N
XLogP4.78
TPSA1150.11 Ų
H-Bond Donors30
H-Bond Acceptors47
Rotatable Bonds117
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003514.74
LogP ≤ 54.78
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1047

Analyze (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium with MolForge

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Launch Full Analysis

Related Compounds

(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)
CID 162301536
(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
(2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid
CID 158035324
(2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid
CID 160637226
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid
CID 158775307
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
CID 158180529
(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 88884063
CID 161288654
CID 161288654
(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 157222119
(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 59625101
(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 59625110
(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 160574447

Frequently Asked Questions

What is the IUPAC name of (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium?
The IUPAC name of (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium (CID 162270572) is (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium.
What is the SMILES notation for (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium?
The canonical SMILES for (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium is C.C.CN[C@@H](CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)/[N+](C)=C(/CC(=O)O)C(=O)N(C)[C@@H](C[S-])C(=O)O.CN[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)/[N+](C)=C(/CC(=O)O)C(=O)N(C)[C@@H](C[S-])C(=O)O.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.O=[Tc].O=[Tc].
What is the InChIKey of (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium?
The InChIKey is ZUPYFELWFMRQNW-XJHWLXGTSA-N. The full InChI is InChI=1S/2C52H71N7O17S.C49H67N7O17S.2CH4.2O.2Tc/c2*1-53-39(48(69)58(2)40(29-46(66)67)49(70)59(3)41(31-77)51(73)74)30-54-47(68)35(26-33-16-10-8-11-17-33)28-42(62)38(27-34-18-12-9-13-19-34)55-43(63)21-15-7-5-4-6-14-20-36(61)22-23-37(50(71)72)56-52(75)57-44(76-32-60)24-25-45(64)65;50-34(45(66)53-37(26-43(63)64)46(67)54-38(28-74)48(70)71)27-51-44(65)32(23-30-13-7-5-8-14-30)25-39(59)36(24-31-15-9-6-10-16-31)52-40(60)18-12-4-2-1-3-11-17-33(58)19-20-35(47(68)69)55-49(72)56-41(73-29-57)21-22-42(61)62;;;;;;/h2*8-13,16-19,32,35,37-39,41,44,53H,4-7,14-15,20-31H2,1-3H3,(H8-,54,55,56,57,63,64,65,66,67,68,71,72,73,74,75,77);5-10,13-16,29,32,34-38,41,74H,1-4,11-12,17-28,50H2,(H,51,65)(H,52,60)(H,53,66)(H,54,67)(H,61,62)(H,63,64)(H,68,69)(H,70,71)(H2,55,56,72);2*1H4;;;;/b2*58-40-;;;;;;;/t35?,37-,38-,39-,41-,44+;35-,37+,38+,39+,41+,44-;32-,34+,35+,36+,37+,38+,41-;;;;;;/m011....../s1.
What are the key properties of (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium?
(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium has a molecular weight of 3514.74 g/mol, XLogP of 4.78, 117 rotatable bonds, 30 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium is sourced from PubChem (CID 162270572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).