(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid

C32H43N3O9 — CID 6420182

IUPAC(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O9/c1-4-21(2)26(30(39)40)27(36)29(38)33-18-12-11-17-25(31(41)43-19-23-13-7-5-8-14-23)35-28(37)22(3)34-32(42)44-20-24-15-9-6-10-16-24/h5-10,13-16,21-22,25-27,36H,4,11-12,17-20H2,1-3H3,(H,33,38)(H,34,42)(H,35,37)(H,39,40)/t21-,22+,25-,26-,27-/m0/s1
InChIKeyKQKCNPCFTZMYSZ-XTZVGLPDSA-N
MW613.71 g/mol
LogP2.92
Rot. Bonds18

About (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid

(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid (PubChem CID 6420182) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid
PubChem CID6420182
Molecular FormulaC32H43N3O9
Molecular Weight613.71 g/mol
Exact Mass613.30
IUPAC Name(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O9/c1-4-21(2)26(30(39)40)27(36)29(38)33-18-12-11-17-25(31(41)43-19-23-13-7-5-8-14-23)35-28(37)22(3)34-32(42)44-20-24-15-9-6-10-16-24/h5-10,13-16,21-22,25-27,36H,4,11-12,17-20H2,1-3H3,(H,33,38)(H,34,42)(H,35,37)(H,39,40)/t21-,22+,25-,26-,27-/m0/s1
InChIKeyKQKCNPCFTZMYSZ-XTZVGLPDSA-N
XLogP2.92
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid with MolForge

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Related Compounds

benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 11840940
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid (CID 6420182) is (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid?
The InChIKey is KQKCNPCFTZMYSZ-XTZVGLPDSA-N. The full InChI is InChI=1S/C32H43N3O9/c1-4-21(2)26(30(39)40)27(36)29(38)33-18-12-11-17-25(31(41)43-19-23-13-7-5-8-14-23)35-28(37)22(3)34-32(42)44-20-24-15-9-6-10-16-24/h5-10,13-16,21-22,25-27,36H,4,11-12,17-20H2,1-3H3,(H,33,38)(H,34,42)(H,35,37)(H,39,40)/t21-,22+,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid?
(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid has a molecular weight of 613.71 g/mol, XLogP of 2.92, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid is sourced from PubChem (CID 6420182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).