(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide

C30H36N4O5 — CID 155531853

IUPAC(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C30H36N4O5/c1-2-3-14-24(33-26(35)16-15-21-10-6-4-7-11-21)29(38)34-25(19-23-17-18-31-28(23)37)27(36)30(39)32-20-22-12-8-5-9-13-22/h4-13,15-16,23-25H,2-3,14,17-20H2,1H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b16-15+/t23-,24-,25-/m0/s1
InChIKeyPCAFFLJHZAJAQW-DOAZHDKUSA-N
MW532.64 g/mol
LogP2.27
Rot. Bonds14

About (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide (PubChem CID 155531853) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
PubChem CID155531853
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C30H36N4O5/c1-2-3-14-24(33-26(35)16-15-21-10-6-4-7-11-21)29(38)34-25(19-23-17-18-31-28(23)37)27(36)30(39)32-20-22-12-8-5-9-13-22/h4-13,15-16,23-25H,2-3,14,17-20H2,1H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b16-15+/t23-,24-,25-/m0/s1
InChIKeyPCAFFLJHZAJAQW-DOAZHDKUSA-N
XLogP2.27
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.27
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 (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The IUPAC name of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide (CID 155531853) is (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide is CCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The InChIKey is PCAFFLJHZAJAQW-DOAZHDKUSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-2-3-14-24(33-26(35)16-15-21-10-6-4-7-11-21)29(38)34-25(19-23-17-18-31-28(23)37)27(36)30(39)32-20-22-12-8-5-9-13-22/h4-13,15-16,23-25H,2-3,14,17-20H2,1H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b16-15+/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide has a molecular weight of 532.64 g/mol, XLogP of 2.27, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide is sourced from PubChem (CID 155531853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).