[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate

C34H38N2O5 — CID 6614022

IUPAC[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
SMILESC=CCC(C(=O)N[C@@H](CO)c1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2O5/c1-3-14-28(22-25-16-8-5-9-17-25)34(40)41-24-31(27-20-12-7-13-21-27)36-33(39)29(15-4-2)32(38)35-30(23-37)26-18-10-6-11-19-26/h3-13,16-21,28-31,37H,1-2,14-15,22-24H2,(H,35,38)(H,36,39)/t28-,29?,30+,31-/m1/s1
InChIKeyCNTDNCNDEDBYQD-NSRGUSSOSA-N
MW554.69 g/mol
LogP4.86
Rot. Bonds16

About [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate

[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6614022) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

Compound Name[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
PubChem CID6614022
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
SMILESC=CCC(C(=O)N[C@@H](CO)c1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2O5/c1-3-14-28(22-25-16-8-5-9-17-25)34(40)41-24-31(27-20-12-7-13-21-27)36-33(39)29(15-4-2)32(38)35-30(23-37)26-18-10-6-11-19-26/h3-13,16-21,28-31,37H,1-2,14-15,22-24H2,(H,35,38)(H,36,39)/t28-,29?,30+,31-/m1/s1
InChIKeyCNTDNCNDEDBYQD-NSRGUSSOSA-N
XLogP4.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.86
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'}

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Related Compounds

[(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
[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 135739296
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate
CID 6607512
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 135739041
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylhex-5-enoate
CID 6605688
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate
CID 122405014
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
CID 3700996
[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6613934
[(1S,2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6613959
N-(2-hydroxy-1-phenylethyl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4178309
(2R)-N-[(1R)-2-hydroxy-1-phenylethyl]-N'-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-prop-2-enylbutanediamide
CID 6607488

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?
The IUPAC name of [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate (CID 6614022) is [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate.
What is the SMILES notation for [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?
The canonical SMILES for [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate is C=CCC(C(=O)N[C@@H](CO)c1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?
The InChIKey is CNTDNCNDEDBYQD-NSRGUSSOSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-3-14-28(22-25-16-8-5-9-17-25)34(40)41-24-31(27-20-12-7-13-21-27)36-33(39)29(15-4-2)32(38)35-30(23-37)26-18-10-6-11-19-26/h3-13,16-21,28-31,37H,1-2,14-15,22-24H2,(H,35,38)(H,36,39)/t28-,29?,30+,31-/m1/s1.
What are the key properties of [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?
[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 554.69 g/mol, XLogP of 4.86, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6614022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).