[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate

C27H40N2O5 — CID 6606919

IUPAC[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
SMILESC=CCCCCC(=O)OCC(C)(C)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C27H40N2O5/c1-5-7-8-12-16-25(32)34-20-27(3,4)29-26(33)22(13-6-2)18-24(31)28-23(19-30)17-21-14-10-9-11-15-21/h5-6,9-11,14-15,22-23,30H,1-2,7-8,12-13,16-20H2,3-4H3,(H,28,31)(H,29,33)/t22-,23+/m1/s1
InChIKeyQJBZMVZACRHDTA-PKTZIBPZSA-N
MW472.63 g/mol
LogP3.47
Rot. Bonds17

About [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate

[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate (PubChem CID 6606919) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate.

Molecular Properties

Compound Name[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
PubChem CID6606919
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
SMILESC=CCCCCC(=O)OCC(C)(C)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C27H40N2O5/c1-5-7-8-12-16-25(32)34-20-27(3,4)29-26(33)22(13-6-2)18-24(31)28-23(19-30)17-21-14-10-9-11-15-21/h5-6,9-11,14-15,22-23,30H,1-2,7-8,12-13,16-20H2,3-4H3,(H,28,31)(H,29,33)/t22-,23+/m1/s1
InChIKeyQJBZMVZACRHDTA-PKTZIBPZSA-N
XLogP3.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate with MolForge

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Related Compounds

2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate
CID 6605348
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate
CID 4059543
[(2R)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 122406209
[2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhept-6-enoate
CID 135739182
2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl pent-4-enoate
CID 6605307
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hept-6-enoate
CID 6607357
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate
CID 6605939
[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate
CID 135739252
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate
CID 6606580
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
CID 6605783
[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate
CID 6605805

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
The IUPAC name of [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate (CID 6606919) is [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate.
What is the SMILES notation for [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
The canonical SMILES for [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate is C=CCCCCC(=O)OCC(C)(C)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
The InChIKey is QJBZMVZACRHDTA-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-5-7-8-12-16-25(32)34-20-27(3,4)29-26(33)22(13-6-2)18-24(31)28-23(19-30)17-21-14-10-9-11-15-21/h5-6,9-11,14-15,22-23,30H,1-2,7-8,12-13,16-20H2,3-4H3,(H,28,31)(H,29,33)/t22-,23+/m1/s1.
What are the key properties of [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate has a molecular weight of 472.63 g/mol, XLogP of 3.47, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate is sourced from PubChem (CID 6606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).