4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C30H39Cl2N5O5 — CID 146362928

About 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 146362928) has the molecular formula C30H39Cl2N5O5 and a molecular weight of 620.58 g/mol. Its IUPAC name is 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 146362928
• Molecular Formula: C30H39Cl2N5O5
• Molecular Weight: 620.58 g/mol
• Exact Mass: 619.23
• IUPAC Name: 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H39Cl2N5O5/c1-16(2)11-24(37-29(41)25-15-20-21(32)13-18(31)14-22(20)35-25)28(40)36-23(12-17-7-6-10-33-27(17)39)26(38)30(42)34-19-8-4-3-5-9-19/h13-17,19,23-24,35H,3-12H2,1-2H3,(H,33,39)(H,34,42)(H,36,40)(H,37,41)/t17-,23-,24-/m0/s1
• InChIKey: WHEMGYGDBYILTJ-DPSWKAHMSA-N
• XLogP: 4.04
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	4.04
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 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 146362928) is 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CCCCC1.

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

The InChIKey is WHEMGYGDBYILTJ-DPSWKAHMSA-N. The full InChI is InChI=1S/C30H39Cl2N5O5/c1-16(2)11-24(37-29(41)25-15-20-21(32)13-18(31)14-22(20)35-25)28(40)36-23(12-17-7-6-10-33-27(17)39)26(38)30(42)34-19-8-4-3-5-9-19/h13-17,19,23-24,35H,3-12H2,1-2H3,(H,33,39)(H,34,42)(H,36,40)(H,37,41)/t17-,23-,24-/m0/s1.

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

4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 620.58 g/mol, XLogP of 4.04, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-N-[(2S)-1-[[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 146362928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).