(7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide

C29H33ClN4O5 — CID 163571150

About (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide

(7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide (PubChem CID 163571150) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
• PubChem CID: 163571150
• Molecular Formula: C29H33ClN4O5
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.21
• IUPAC Name: (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
• SMILES: O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CC2(CCN1C(=O)c1cc3c(Cl)cccc3[nH]1)CC2
• InChI: InChI=1S/C29H33ClN4O5/c30-19-4-2-5-20-18(19)14-22(32-20)28(39)34-12-11-29(9-10-29)15-23(34)26(37)33-21(13-16-3-1-6-24(16)35)25(36)27(38)31-17-7-8-17/h2,4-5,14,16-17,21,23,32H,1,3,6-13,15H2,(H,31,38)(H,33,37)/t16-,21-,23-/m0/s1
• InChIKey: FZLIYCBKHMGFBY-YROCYRMSSA-N
• XLogP: 3.30
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

The IUPAC name of (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide (CID 163571150) is (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide.

What is the SMILES notation for (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

The canonical SMILES for (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide is O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CC2(CCN1C(=O)c1cc3c(Cl)cccc3[nH]1)CC2.

What is the InChIKey of (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

The InChIKey is FZLIYCBKHMGFBY-YROCYRMSSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c30-19-4-2-5-20-18(19)14-22(32-20)28(39)34-12-11-29(9-10-29)15-23(34)26(37)33-21(13-16-3-1-6-24(16)35)25(36)27(38)31-17-7-8-17/h2,4-5,14,16-17,21,23,32H,1,3,6-13,15H2,(H,31,38)(H,33,37)/t16-,21-,23-/m0/s1.

What are the key properties of (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide?

(7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 553.06 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-6-(4-chloro-1H-indole-2-carbonyl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 163571150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).