N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide

C40H51N5O6S — CID 143353846

About N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide

N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 143353846) has the molecular formula C40H51N5O6S and a molecular weight of 729.94 g/mol. Its IUPAC name is N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 143353846
• Molecular Formula: C40H51N5O6S
• Molecular Weight: 729.94 g/mol
• Exact Mass: 729.36
• IUPAC Name: N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC1CC1)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cccs1)C1CCCCC1)C1Cc2ccccc2C1
• InChI: InChI=1S/C40H51N5O6S/c46-35(39(50)41-29-17-18-29)30(21-24-9-6-10-24)42-36(47)31-15-7-19-45(31)40(51)34(28-22-26-13-4-5-14-27(26)23-28)44-38(49)33(25-11-2-1-3-12-25)43-37(48)32-16-8-20-52-32/h4-5,8,13-14,16,20,24-25,28-31,33-34H,1-3,6-7,9-12,15,17-19,21-23H2,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t30?,31?,33?,34-/m0/s1
• InChIKey: NWVGEDCWZWYHPF-PZUUMRBHSA-N
• XLogP: 3.84
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.94
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 143353846) is N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide is O=C(NC1CC1)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cccs1)C1CCCCC1)C1Cc2ccccc2C1.

What is the InChIKey of N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is NWVGEDCWZWYHPF-PZUUMRBHSA-N. The full InChI is InChI=1S/C40H51N5O6S/c46-35(39(50)41-29-17-18-29)30(21-24-9-6-10-24)42-36(47)31-15-7-19-45(31)40(51)34(28-22-26-13-4-5-14-27(26)23-28)44-38(49)33(25-11-2-1-3-12-25)43-37(48)32-16-8-20-52-32/h4-5,8,13-14,16,20,24-25,28-31,33-34H,1-3,6-7,9-12,15,17-19,21-23H2,(H,41,50)(H,42,47)(H,43,48)(H,44,49)/t30?,31?,33?,34-/m0/s1.

What are the key properties of N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide?

N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 729.94 g/mol, XLogP of 3.84, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).