benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate

C32H43N3O8 — CID 11840940

IUPACbenzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
SMILESCC[C@H](C)[C@H](C=O)[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O8/c1-4-22(2)26(19-36)28(37)30(39)33-18-12-11-17-27(31(40)42-20-24-13-7-5-8-14-24)35-29(38)23(3)34-32(41)43-21-25-15-9-6-10-16-25/h5-10,13-16,19,22-23,26-28,37H,4,11-12,17-18,20-21H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)/t22-,23+,26-,27-,28-/m0/s1
InChIKeyODPOWFGUTQNCGV-CBBNSXQPSA-N
MW597.71 g/mol
LogP3.04
Rot. Bonds18

About benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate

benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate (PubChem CID 11840940) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
PubChem CID11840940
Molecular FormulaC32H43N3O8
Molecular Weight597.71 g/mol
Exact Mass597.31
IUPAC Namebenzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
SMILESCC[C@H](C)[C@H](C=O)[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O8/c1-4-22(2)26(19-36)28(37)30(39)33-18-12-11-17-27(31(40)42-20-24-13-7-5-8-14-24)35-29(38)23(3)34-32(41)43-21-25-15-9-6-10-16-25/h5-10,13-16,19,22-23,26-28,37H,4,11-12,17-18,20-21H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)/t22-,23+,26-,27-,28-/m0/s1
InChIKeyODPOWFGUTQNCGV-CBBNSXQPSA-N
XLogP3.04
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate with MolForge

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Related Compounds

(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
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
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
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
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
CID 102405238

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
The IUPAC name of benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate (CID 11840940) is benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate.
What is the SMILES notation for benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
The canonical SMILES for benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate is CC[C@H](C)[C@H](C=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 benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
The InChIKey is ODPOWFGUTQNCGV-CBBNSXQPSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-4-22(2)26(19-36)28(37)30(39)33-18-12-11-17-27(31(40)42-20-24-13-7-5-8-14-24)35-29(38)23(3)34-32(41)43-21-25-15-9-6-10-16-25/h5-10,13-16,19,22-23,26-28,37H,4,11-12,17-18,20-21H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)/t22-,23+,26-,27-,28-/m0/s1.
What are the key properties of benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate has a molecular weight of 597.71 g/mol, XLogP of 3.04, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate is sourced from PubChem (CID 11840940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).