4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C30H39Cl2N5O5 — CID 170263682

About 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 170263682) has the molecular formula C30H39Cl2N5O5 and a molecular weight of 620.58 g/mol. Its IUPAC name is 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 170263682
• Molecular Formula: C30H39Cl2N5O5
• Molecular Weight: 620.58 g/mol
• Exact Mass: 619.23
• IUPAC Name: 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C30H39Cl2N5O5/c1-16(2)26(37-29(41)25-14-21-22(32)12-19(31)13-23(21)35-25)30(42)36-24(10-17-6-4-3-5-7-17)28(40)34-20(15-38)11-18-8-9-33-27(18)39/h12-18,20,24,26,35H,3-11H2,1-2H3,(H,33,39)(H,34,40)(H,36,42)(H,37,41)/t18-,20-,24-,26?/m0/s1
• InChIKey: AFHNVHRIIPHOJY-XCILEICTSA-N
• XLogP: 3.89
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 170263682) is 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)C(NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is AFHNVHRIIPHOJY-XCILEICTSA-N. The full InChI is InChI=1S/C30H39Cl2N5O5/c1-16(2)26(37-29(41)25-14-21-22(32)12-19(31)13-23(21)35-25)30(42)36-24(10-17-6-4-3-5-7-17)28(40)34-20(15-38)11-18-8-9-33-27(18)39/h12-18,20,24,26,35H,3-11H2,1-2H3,(H,33,39)(H,34,40)(H,36,42)(H,37,41)/t18-,20-,24-,26?/m0/s1.

What are the key properties of 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 620.58 g/mol, XLogP of 3.89, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 170263682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).