[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,4,6-trimethylpyridine-3-carboxylate

C30H35N5O7 — CID 164544372

About [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,4,6-trimethylpyridine-3-carboxylate

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,4,6-trimethylpyridine-3-carboxylate (PubChem CID 164544372) has the molecular formula C30H35N5O7 and a molecular weight of 577.64 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] 2,4,6-trimethylpyridine-3-carboxylate.

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] 2,4,6-trimethylpyridine-3-carboxylate
• PubChem CID: 164544372
• Molecular Formula: C30H35N5O7
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.25
• IUPAC Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,4,6-trimethylpyridine-3-carboxylate
• SMILES: COc1cccc2[nH]c(C(=O)NCC(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc(C)nc3C)cc12
• InChI: InChI=1S/C30H35N5O7/c1-16-11-17(2)33-18(3)27(16)30(40)42-15-24(36)22(12-19-7-6-10-31-28(19)38)35-26(37)14-32-29(39)23-13-20-21(34-23)8-5-9-25(20)41-4/h5,8-9,11,13,19,22,34H,6-7,10,12,14-15H2,1-4H3,(H,31,38)(H,32,39)(H,35,37)/t19-,22-/m0/s1
• InChIKey: CSGXXTMCFZMYMJ-UGKGYDQZSA-N
• XLogP: 2.05
• TPSA: 168.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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] 2,4,6-trimethylpyridine-3-carboxylate?

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] 2,4,6-trimethylpyridine-3-carboxylate (CID 164544372) is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,4,6-trimethylpyridine-3-carboxylate.

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] 2,4,6-trimethylpyridine-3-carboxylate?

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] 2,4,6-trimethylpyridine-3-carboxylate is COc1cccc2[nH]c(C(=O)NCC(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc(C)nc3C)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] 2,4,6-trimethylpyridine-3-carboxylate?

The InChIKey is CSGXXTMCFZMYMJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C30H35N5O7/c1-16-11-17(2)33-18(3)27(16)30(40)42-15-24(36)22(12-19-7-6-10-31-28(19)38)35-26(37)14-32-29(39)23-13-20-21(34-23)8-5-9-25(20)41-4/h5,8-9,11,13,19,22,34H,6-7,10,12,14-15H2,1-4H3,(H,31,38)(H,32,39)(H,35,37)/t19-,22-/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] 2,4,6-trimethylpyridine-3-carboxylate?

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,4,6-trimethylpyridine-3-carboxylate has a molecular weight of 577.64 g/mol, XLogP of 2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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] 2,4,6-trimethylpyridine-3-carboxylate is sourced from PubChem (CID 164544372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).