[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate

C30H38N2O5 — CID 6613934

IUPAC[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
SMILESC=CCC(C(=O)N[C@H](C)CO)C(=O)N[C@H](C)[C@@H](OC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N2O5/c1-5-13-25(19-23-15-9-7-10-16-23)30(36)37-27(24-17-11-8-12-18-24)22(4)32-29(35)26(14-6-2)28(34)31-21(3)20-33/h5-12,15-18,21-22,25-27,33H,1-2,13-14,19-20H2,3-4H3,(H,31,34)(H,32,35)/t21-,22-,25-,26?,27-/m1/s1
InChIKeyHXQFZMXYQOFXFC-KNOGDWAISA-N
MW506.64 g/mol
LogP3.90
Rot. Bonds15

About [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate

[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6613934) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

Compound Name[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
PubChem CID6613934
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
SMILESC=CCC(C(=O)N[C@H](C)CO)C(=O)N[C@H](C)[C@@H](OC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N2O5/c1-5-13-25(19-23-15-9-7-10-16-23)30(36)37-27(24-17-11-8-12-18-24)22(4)32-29(35)26(14-6-2)28(34)31-21(3)20-33/h5-12,15-18,21-22,25-27,33H,1-2,13-14,19-20H2,3-4H3,(H,31,34)(H,32,35)/t21-,22-,25-,26?,27-/m1/s1
InChIKeyHXQFZMXYQOFXFC-KNOGDWAISA-N
XLogP3.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6613959
[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate
CID 135961069
[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 6614022
[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-methylpent-4-enoate
CID 6613925
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
CID 4178311
[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607179
[(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate
CID 6613983
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate
CID 3551470
[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6614021
[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate
CID 6613997
[(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 135961085
[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate
CID 6613984

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate?
The IUPAC name of [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate (CID 6613934) is [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate.
What is the SMILES notation for [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate?
The canonical SMILES for [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate is C=CCC(C(=O)N[C@H](C)CO)C(=O)N[C@H](C)[C@@H](OC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate?
The InChIKey is HXQFZMXYQOFXFC-KNOGDWAISA-N. The full InChI is InChI=1S/C30H38N2O5/c1-5-13-25(19-23-15-9-7-10-16-23)30(36)37-27(24-17-11-8-12-18-24)22(4)32-29(35)26(14-6-2)28(34)31-21(3)20-33/h5-12,15-18,21-22,25-27,33H,1-2,13-14,19-20H2,3-4H3,(H,31,34)(H,32,35)/t21-,22-,25-,26?,27-/m1/s1.
What are the key properties of [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate?
[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 506.64 g/mol, XLogP of 3.90, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6613934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).