(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide

C94H162N16O19S — CID 157276965

IUPAC(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C.CSCC[C@H](CC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C55H86N12O15S.C39H76N4O4/c1-30(2)19-35(52(80)66-42(50(57)78)26-38-27-60-29-62-38)22-44(72)41(10-8-17-61-55(58)59)65-53(81)36(20-33-11-13-39(71)14-12-33)23-45(73)40(9-6-7-16-56)64-54(82)37(25-48(76)77)24-47(75)49(31(3)69)67-51(79)34(15-18-83-5)21-46(74)43(28-68)63-32(4)70;1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38(46)42-34(24-20-22-27-41)37(45)30-33(23-19-21-26-40)39(47)43-35(28-31(2)3)36(44)29-32(4)5/h11-14,27,29-31,34-37,40-43,49,68-69,71H,6-10,15-26,28,56H2,1-5H3,(H2,57,78)(H,60,62)(H,63,70)(H,64,82)(H,65,81)(H,66,80)(H,67,79)(H,76,77)(H4,58,59,61);31-35H,6-30,40-41H2,1-5H3,(H,42,46)(H,43,47)/t31-,34-,35-,36-,37+,40+,41+,42+,43+,49+;33-,34+,35+/m11/s1
InChIKeyAZFJLJJNYHPNJV-LVPZUTKFSA-N
MW1852.49 g/mol
LogP6.89
Rot. Bonds76

About (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide

(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide (PubChem CID 157276965) has the molecular formula C94H162N16O19S and a molecular weight of 1852.49 g/mol. Its IUPAC name is (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide.

Molecular Properties

Compound Name(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide
PubChem CID157276965
Molecular FormulaC94H162N16O19S
Molecular Weight1852.49 g/mol
Exact Mass1851.19
IUPAC Name(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C.CSCC[C@H](CC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C55H86N12O15S.C39H76N4O4/c1-30(2)19-35(52(80)66-42(50(57)78)26-38-27-60-29-62-38)22-44(72)41(10-8-17-61-55(58)59)65-53(81)36(20-33-11-13-39(71)14-12-33)23-45(73)40(9-6-7-16-56)64-54(82)37(25-48(76)77)24-47(75)49(31(3)69)67-51(79)34(15-18-83-5)21-46(74)43(28-68)63-32(4)70;1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38(46)42-34(24-20-22-27-41)37(45)30-33(23-19-21-26-40)39(47)43-35(28-31(2)3)36(44)29-32(4)5/h11-14,27,29-31,34-37,40-43,49,68-69,71H,6-10,15-26,28,56H2,1-5H3,(H2,57,78)(H,60,62)(H,63,70)(H,64,82)(H,65,81)(H,66,80)(H,67,79)(H,76,77)(H4,58,59,61);31-35H,6-30,40-41H2,1-5H3,(H,42,46)(H,43,47)/t31-,34-,35-,36-,37+,40+,41+,42+,43+,49+;33-,34+,35+/m11/s1
InChIKeyAZFJLJJNYHPNJV-LVPZUTKFSA-N
XLogP6.89
TPSA618.34 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds76
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.49
LogP ≤ 56.89
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide with MolForge

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Launch Full Analysis

Related Compounds

(3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
CID 159043513
(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)
CID 158261314
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S,7R)-1-(diaminomethylideneamino)-7-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-9-methyl-5-oxodecan-4-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-1-hydroxy-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 58528510
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 58528499
(3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 118281195
(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid
CID 158764570
(2R,5S)-N-[(3S,4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-3-methyl-5,8-dioxooctan-4-yl]-5-[[(2R,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxoheptanediamide;(2R,5S)-5-[[(2R,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxononadecanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-N-[(2R,3S)-3-methylpentan-2-yl]-4-oxoheptanediamide;(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-7-methylsulfanyl-4-oxoheptanamide
CID 161197018
(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
CID 159609653
(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
CID 158301909
(2R,5S)-N-[(2S,5R)-5-[[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]carbamoyl]-7-methyl-3-oxooctan-2-yl]-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-methyl-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;bis(N-[(2S,5R)-1-(1H-imidazol-5-yl)-6-[[(3S,6R)-6-(1H-imidazol-5-ylmethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxobutan-2-yl]amino]heptan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]hexadecanamide)
CID 157127625
(2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
CID 158697458
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;N-[(2S)-1-[[(4R)-5-[[(2S,5R)-9-amino-5-(methylcarbamoyl)-3-oxononan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexadecanamide;(2R)-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]-N-[(2S)-3-oxopentan-2-yl]pentanediamide
CID 158986196

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide?
The IUPAC name of (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide (CID 157276965) is (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide.
What is the SMILES notation for (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide?
The canonical SMILES for (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C.CSCC[C@H](CC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O.
What is the InChIKey of (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide?
The InChIKey is AZFJLJJNYHPNJV-LVPZUTKFSA-N. The full InChI is InChI=1S/C55H86N12O15S.C39H76N4O4/c1-30(2)19-35(52(80)66-42(50(57)78)26-38-27-60-29-62-38)22-44(72)41(10-8-17-61-55(58)59)65-53(81)36(20-33-11-13-39(71)14-12-33)23-45(73)40(9-6-7-16-56)64-54(82)37(25-48(76)77)24-47(75)49(31(3)69)67-51(79)34(15-18-83-5)21-46(74)43(28-68)63-32(4)70;1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38(46)42-34(24-20-22-27-41)37(45)30-33(23-19-21-26-40)39(47)43-35(28-31(2)3)36(44)29-32(4)5/h11-14,27,29-31,34-37,40-43,49,68-69,71H,6-10,15-26,28,56H2,1-5H3,(H2,57,78)(H,60,62)(H,63,70)(H,64,82)(H,65,81)(H,66,80)(H,67,79)(H,76,77)(H4,58,59,61);31-35H,6-30,40-41H2,1-5H3,(H,42,46)(H,43,47)/t31-,34-,35-,36-,37+,40+,41+,42+,43+,49+;33-,34+,35+/m11/s1.
What are the key properties of (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide?
(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide has a molecular weight of 1852.49 g/mol, XLogP of 6.89, 76 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide is sourced from PubChem (CID 157276965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).