(3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

C29H32N4O5 — CID 155511410

IUPAC(3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccccc1)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C29H32N4O5/c34-24(14-11-19-7-3-1-4-8-19)33-25(21-12-13-21)28(37)32-23(17-22-15-16-30-27(22)36)26(35)29(38)31-18-20-9-5-2-6-10-20/h1-11,14,21-23,25H,12-13,15-18H2,(H,30,36)(H,31,38)(H,32,37)(H,33,34)/b14-11+/t22-,23-,25-/m0/s1
InChIKeyDNFVIYJAAVOUSZ-LHNJYRFESA-N
MW516.60 g/mol
LogP1.49
Rot. Bonds12

About (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

(3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 155511410) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
PubChem CID155511410
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name(3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccccc1)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C29H32N4O5/c34-24(14-11-19-7-3-1-4-8-19)33-25(21-12-13-21)28(37)32-23(17-22-15-16-30-27(22)36)26(35)29(38)31-18-20-9-5-2-6-10-20/h1-11,14,21-23,25H,12-13,15-18H2,(H,30,36)(H,31,38)(H,32,37)(H,33,34)/b14-11+/t22-,23-,25-/m0/s1
InChIKeyDNFVIYJAAVOUSZ-LHNJYRFESA-N
XLogP1.49
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The IUPAC name of (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 155511410) is (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is O=C(/C=C/c1ccccc1)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)C1CC1.
What is the InChIKey of (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is DNFVIYJAAVOUSZ-LHNJYRFESA-N. The full InChI is InChI=1S/C29H32N4O5/c34-24(14-11-19-7-3-1-4-8-19)33-25(21-12-13-21)28(37)32-23(17-22-15-16-30-27(22)36)26(35)29(38)31-18-20-9-5-2-6-10-20/h1-11,14,21-23,25H,12-13,15-18H2,(H,30,36)(H,31,38)(H,32,37)(H,33,34)/b14-11+/t22-,23-,25-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
(3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 516.60 g/mol, XLogP of 1.49, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[[(2S)-2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 155511410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).