[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate

C28H30N4O7 — CID 164544451

About [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate (PubChem CID 164544451) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate
• PubChem CID: 164544451
• Molecular Formula: C28H30N4O7
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.21
• IUPAC Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate
• SMILES: COc1cccc2[nH]c(C(=O)NCC(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3ccccc3)cc12
• InChI: InChI=1S/C28H30N4O7/c1-38-24-11-5-10-20-19(24)14-22(31-20)27(36)30-15-25(34)32-21(13-18-9-6-12-29-26(18)35)23(33)16-39-28(37)17-7-3-2-4-8-17/h2-5,7-8,10-11,14,18,21,31H,6,9,12-13,15-16H2,1H3,(H,29,35)(H,30,36)(H,32,34)/t18-,21-/m0/s1
• InChIKey: UVPSBAFLDNCFQJ-RXVVDRJESA-N
• XLogP: 1.73
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate?

The IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate (CID 164544451) is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate.

What is the SMILES notation for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate?

The canonical SMILES for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate is COc1cccc2[nH]c(C(=O)NCC(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3ccccc3)cc12.

What is the InChIKey of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate?

The InChIKey is UVPSBAFLDNCFQJ-RXVVDRJESA-N. The full InChI is InChI=1S/C28H30N4O7/c1-38-24-11-5-10-20-19(24)14-22(31-20)27(36)30-15-25(34)32-21(13-18-9-6-12-29-26(18)35)23(33)16-39-28(37)17-7-3-2-4-8-17/h2-5,7-8,10-11,14,18,21,31H,6,9,12-13,15-16H2,1H3,(H,29,35)(H,30,36)(H,32,34)/t18-,21-/m0/s1.

What are the key properties of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate?

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate has a molecular weight of 534.57 g/mol, XLogP of 1.73, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate is sourced from PubChem (CID 164544451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).