(3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid

C51H83N11O12 — CID 58071001

IUPAC(3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
SMILESCC[C@H](C)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](C)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C51H83N11O12/c1-8-28(3)35(48(73)59-32(7)45(52)70)24-42(66)37(22-33-16-11-10-12-17-33)61-49(74)36(29(4)9-2)25-43(67)38(26-44(68)69)60-46(71)31(6)21-41(65)39(27-63)62-47(72)34(18-14-20-58-51(55)56)23-40(64)30(5)15-13-19-57-50(53)54/h10-12,16-17,28-32,34-39,63H,8-9,13-15,18-27H2,1-7H3,(H2,52,70)(H,59,73)(H,60,71)(H,61,74)(H,62,72)(H,68,69)(H4,53,54,57)(H4,55,56,58)/t28-,29-,30-,31+,32-,34+,35?,36-,37-,38-,39-/m0/s1
InChIKeyVKVUIHJJMKTPRU-IXEHQYMMSA-N
MW1042.29 g/mol
LogP0.30
Rot. Bonds38

About (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid

(3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid (PubChem CID 58071001) has the molecular formula C51H83N11O12 and a molecular weight of 1042.29 g/mol. Its IUPAC name is (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid.

Molecular Properties

Compound Name(3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
PubChem CID58071001
Molecular FormulaC51H83N11O12
Molecular Weight1042.29 g/mol
Exact Mass1041.62
IUPAC Name(3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
SMILESCC[C@H](C)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](C)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C51H83N11O12/c1-8-28(3)35(48(73)59-32(7)45(52)70)24-42(66)37(22-33-16-11-10-12-17-33)61-49(74)36(29(4)9-2)25-43(67)38(26-44(68)69)60-46(71)31(6)21-41(65)39(27-63)62-47(72)34(18-14-20-58-51(55)56)23-40(64)30(5)15-13-19-57-50(53)54/h10-12,16-17,28-32,34-39,63H,8-9,13-15,18-27H2,1-7H3,(H2,52,70)(H,59,73)(H,60,71)(H,61,74)(H,62,72)(H,68,69)(H4,53,54,57)(H4,55,56,58)/t28-,29-,30-,31+,32-,34+,35?,36-,37-,38-,39-/m0/s1
InChIKeyVKVUIHJJMKTPRU-IXEHQYMMSA-N
XLogP0.30
TPSA414.10 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.29
LogP ≤ 50.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid with MolForge

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Related Compounds

(3S,6S,7S)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-(methylamino)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58070963
(3S,6S,7S)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58071180
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
CID 58071102
(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58538223
(3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 58071031
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175697380
(3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid
CID 161312460
(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
CID 147909065
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
CID 161259610
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18501263
(3S,6S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid
CID 10628000
bis((4S,7R)-4-acetamido-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-5-oxoundecanoic acid);(2S,5S)-5-[[(2R,5S)-5-[[(2S,3R)-2-[(2-amino-4-dodecoxybutanoyl)amino]-3-hydroxybutanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-N-[(2S,5R)-8-(diaminomethylideneamino)-1-hydroxy-5-methyl-3-oxooctan-2-yl]-2-(hydroxymethyl)-4-oxooctanamide;N-[(2S,3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-8-[[(2S,5R)-8-(diaminomethylideneamino)-1-hydroxy-5-methyl-3-oxooctan-2-yl]amino]-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(Z)-N-[(2S,3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-8-[[(2S,5R)-8-(diaminomethylideneamino)-1-hydroxy-5-methyl-3-oxooctan-2-yl]amino]-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadec-9-enamide
CID 162022520

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid?
The IUPAC name of (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid (CID 58071001) is (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid.
What is the SMILES notation for (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid?
The canonical SMILES for (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid is CC[C@H](C)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](C)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid?
The InChIKey is VKVUIHJJMKTPRU-IXEHQYMMSA-N. The full InChI is InChI=1S/C51H83N11O12/c1-8-28(3)35(48(73)59-32(7)45(52)70)24-42(66)37(22-33-16-11-10-12-17-33)61-49(74)36(29(4)9-2)25-43(67)38(26-44(68)69)60-46(71)31(6)21-41(65)39(27-63)62-47(72)34(18-14-20-58-51(55)56)23-40(64)30(5)15-13-19-57-50(53)54/h10-12,16-17,28-32,34-39,63H,8-9,13-15,18-27H2,1-7H3,(H2,52,70)(H,59,73)(H,60,71)(H,61,74)(H,62,72)(H,68,69)(H4,53,54,57)(H4,55,56,58)/t28-,29-,30-,31+,32-,34+,35?,36-,37-,38-,39-/m0/s1.
What are the key properties of (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid?
(3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid has a molecular weight of 1042.29 g/mol, XLogP of 0.30, 38 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid is sourced from PubChem (CID 58071001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).