(2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C29H40N6O5S — CID 165121711

About (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121711) has the molecular formula C29H40N6O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 165121711
• Molecular Formula: C29H40N6O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.28
• IUPAC Name: (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: CN1CCc2ccc(S(=O)(=O)N[C@@H](CNC(=O)[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21
• InChI: InChI=1S/C29H40N6O5S/c1-34-16-12-20-9-11-24(17-26(20)34)41(39,40)33-25(29(37)38)18-31-28(36)22-6-3-14-35(19-22)15-4-7-23-10-8-21-5-2-13-30-27(21)32-23/h8-11,17,22,25,33H,2-7,12-16,18-19H2,1H3,(H,30,32)(H,31,36)(H,37,38)/t22-,25+/m1/s1
• InChIKey: ZVDWJUWDHMVPDH-RDGATRHJSA-N
• XLogP: 1.62
• TPSA: 143.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121711) is (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is CN1CCc2ccc(S(=O)(=O)N[C@@H](CNC(=O)[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21.

What is the InChIKey of (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is ZVDWJUWDHMVPDH-RDGATRHJSA-N. The full InChI is InChI=1S/C29H40N6O5S/c1-34-16-12-20-9-11-24(17-26(20)34)41(39,40)33-25(29(37)38)18-31-28(36)22-6-3-14-35(19-22)15-4-7-23-10-8-21-5-2-13-30-27(21)32-23/h8-11,17,22,25,33H,2-7,12-16,18-19H2,1H3,(H,30,32)(H,31,36)(H,37,38)/t22-,25+/m1/s1.

What are the key properties of (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

(2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 584.74 g/mol, XLogP of 1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).