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

C30H36N4O5 — CID 155568446

IUPAC(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
SMILESCC(C)C[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/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-/m0/s1
InChIKeyOSIOCOFVNNAHDG-OZVVNNKUSA-N
MW532.64 g/mol
LogP2.13
Rot. Bonds13

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

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (PubChem CID 155568446) 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]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
PubChem CID155568446
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]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
SMILESCC(C)C[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/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-/m0/s1
InChIKeyOSIOCOFVNNAHDG-OZVVNNKUSA-N
XLogP2.13
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.13
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]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (CID 155568446) is (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is CC(C)C[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]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The InChIKey is OSIOCOFVNNAHDG-OZVVNNKUSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/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]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide has a molecular weight of 532.64 g/mol, XLogP of 2.13, 13 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]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is sourced from PubChem (CID 155568446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).