(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

C41H65N7O10 — CID 58071180

IUPAC(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
SMILESCC[C@H](C)[C@H](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](C)CCCN=C(N)N)[C@@H](C)CC)C(N)=O
InChIInChI=1S/C41H65N7O10/c1-7-23(3)28(37(42)55)19-34(51)30(18-27-14-10-9-11-15-27)47-40(58)29(24(4)8-2)20-35(52)31(21-36(53)54)46-39(57)26(6)17-33(50)32(22-49)48-38(56)25(5)13-12-16-45-41(43)44/h9-11,14-15,23-26,28-32,49H,7-8,12-13,16-22H2,1-6H3,(H2,42,55)(H,46,57)(H,47,58)(H,48,56)(H,53,54)(H4,43,44,45)/t23-,24-,25-,26+,28-,29-,30-,31-,32-/m0/s1
InChIKeyMCVOCRRTORTUKM-LDZDJGKUSA-N
MW816.01 g/mol
LogP1.16
Rot. Bonds29

About (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

(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 (PubChem CID 58071180) has the molecular formula C41H65N7O10 and a molecular weight of 816.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58071180
Molecular FormulaC41H65N7O10
Molecular Weight816.01 g/mol
Exact Mass815.48
IUPAC Name(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
SMILESCC[C@H](C)[C@H](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](C)CCCN=C(N)N)[C@@H](C)CC)C(N)=O
InChIInChI=1S/C41H65N7O10/c1-7-23(3)28(37(42)55)19-34(51)30(18-27-14-10-9-11-15-27)47-40(58)29(24(4)8-2)20-35(52)31(21-36(53)54)46-39(57)26(6)17-33(50)32(22-49)48-38(56)25(5)13-12-16-45-41(43)44/h9-11,14-15,23-26,28-32,49H,7-8,12-13,16-22H2,1-6H3,(H2,42,55)(H,46,57)(H,47,58)(H,48,56)(H,53,54)(H4,43,44,45)/t23-,24-,25-,26+,28-,29-,30-,31-,32-/m0/s1
InChIKeyMCVOCRRTORTUKM-LDZDJGKUSA-N
XLogP1.16
TPSA303.53 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.01
LogP ≤ 51.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-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 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-[[(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
(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
(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,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
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18501263
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
(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
(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanamide
CID 124930742
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247172
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18501275
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](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](C)CCCN=C(N)N)[C@@H](C)CC)C(N)=O.
What is the InChIKey of (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?
The InChIKey is MCVOCRRTORTUKM-LDZDJGKUSA-N. The full InChI is InChI=1S/C41H65N7O10/c1-7-23(3)28(37(42)55)19-34(51)30(18-27-14-10-9-11-15-27)47-40(58)29(24(4)8-2)20-35(52)31(21-36(53)54)46-39(57)26(6)17-33(50)32(22-49)48-38(56)25(5)13-12-16-45-41(43)44/h9-11,14-15,23-26,28-32,49H,7-8,12-13,16-22H2,1-6H3,(H2,42,55)(H,46,57)(H,47,58)(H,48,56)(H,53,54)(H4,43,44,45)/t23-,24-,25-,26+,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 816.01 g/mol, XLogP of 1.16, 29 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58071180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).