N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide

C31H35Cl2N5O5 — CID 146362682

About N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide

N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide (PubChem CID 146362682) has the molecular formula C31H35Cl2N5O5 and a molecular weight of 628.56 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide
• PubChem CID: 146362682
• Molecular Formula: C31H35Cl2N5O5
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.20
• IUPAC Name: N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide
• SMILES: CC(C)(C)NC(=O)C(=O)C(C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
• InChI: InChI=1S/C31H35Cl2N5O5/c1-31(2,3)38-30(43)26(39)23(13-18-10-7-11-34-27(18)40)36-28(41)24(12-17-8-5-4-6-9-17)37-29(42)25-16-20-21(33)14-19(32)15-22(20)35-25/h4-6,8-9,14-16,18,23-24,35H,7,10-13H2,1-3H3,(H,34,40)(H,36,41)(H,37,42)(H,38,43)/t18-,23?,24-/m0/s1
• InChIKey: XPHRBCPAQZGZSW-WOPGWRJJSA-N
• XLogP: 3.70
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
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 N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide (CID 146362682) is N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide is CC(C)(C)NC(=O)C(=O)C(C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.

What is the InChIKey of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide?

The InChIKey is XPHRBCPAQZGZSW-WOPGWRJJSA-N. The full InChI is InChI=1S/C31H35Cl2N5O5/c1-31(2,3)38-30(43)26(39)23(13-18-10-7-11-34-27(18)40)36-28(41)24(12-17-8-5-4-6-9-17)37-29(42)25-16-20-21(33)14-19(32)15-22(20)35-25/h4-6,8-9,14-16,18,23-24,35H,7,10-13H2,1-3H3,(H,34,40)(H,36,41)(H,37,42)(H,38,43)/t18-,23?,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide?

N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide has a molecular weight of 628.56 g/mol, XLogP of 3.70, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide is sourced from PubChem (CID 146362682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).