(2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide

C29H46N4O5 — CID 58263310

About (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide (PubChem CID 58263310) has the molecular formula C29H46N4O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58263310
• Molecular Formula: C29H46N4O5
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.35
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C29H46N4O5/c1-6-8-15-21(25(35)27(37)30-17-7-2)31-26(36)22-16-12-18-33(22)28(38)24(20-13-10-9-11-14-20)32-23(34)19-29(3,4)5/h6-7,20-22,24H,1-2,8-19H2,3-5H3,(H,30,37)(H,31,36)(H,32,34)/t21?,22-,24-/m0/s1
• InChIKey: YKASGRIBPLXMBJ-OVOHSDETSA-N
• XLogP: 2.80
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide (CID 58263310) is (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is YKASGRIBPLXMBJ-OVOHSDETSA-N. The full InChI is InChI=1S/C29H46N4O5/c1-6-8-15-21(25(35)27(37)30-17-7-2)31-26(36)22-16-12-18-33(22)28(38)24(20-13-10-9-11-14-20)32-23(34)19-29(3,4)5/h6-7,20-22,24H,1-2,8-19H2,3-5H3,(H,30,37)(H,31,36)(H,32,34)/t21?,22-,24-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 2.80, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58263310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).