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

C29H30N4O5 — CID 155536612

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]pent-4-ynamide
SMILESC#CC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C29H30N4O5/c1-2-9-23(32-25(34)15-14-20-10-5-3-6-11-20)28(37)33-24(18-22-16-17-30-27(22)36)26(35)29(38)31-19-21-12-7-4-8-13-21/h1,3-8,10-15,22-24H,9,16-19H2,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b15-14+/t22-,23-,24-/m0/s1
InChIKeySMLALDVOQQTFBF-MFVJWJSVSA-N
MW514.58 g/mol
LogP1.10
Rot. Bonds12

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]pent-4-ynamide

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pent-4-ynamide (PubChem CID 155536612) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 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]pent-4-ynamide.

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]pent-4-ynamide
PubChem CID155536612
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
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]pent-4-ynamide
SMILESC#CC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C29H30N4O5/c1-2-9-23(32-25(34)15-14-20-10-5-3-6-11-20)28(37)33-24(18-22-16-17-30-27(22)36)26(35)29(38)31-19-21-12-7-4-8-13-21/h1,3-8,10-15,22-24H,9,16-19H2,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b15-14+/t22-,23-,24-/m0/s1
InChIKeySMLALDVOQQTFBF-MFVJWJSVSA-N
XLogP1.10
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 51.10
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'}, {'alert_name': 'triple_bond', '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]pent-4-ynamide?
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]pent-4-ynamide (CID 155536612) 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]pent-4-ynamide.
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]pent-4-ynamide?
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]pent-4-ynamide is C#CC[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]pent-4-ynamide?
The InChIKey is SMLALDVOQQTFBF-MFVJWJSVSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-2-9-23(32-25(34)15-14-20-10-5-3-6-11-20)28(37)33-24(18-22-16-17-30-27(22)36)26(35)29(38)31-19-21-12-7-4-8-13-21/h1,3-8,10-15,22-24H,9,16-19H2,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b15-14+/t22-,23-,24-/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]pent-4-ynamide?
(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pent-4-ynamide has a molecular weight of 514.58 g/mol, XLogP of 1.10, 12 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]pent-4-ynamide is sourced from PubChem (CID 155536612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).