(2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C30H48N4O5 — CID 146483454

About (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483454) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 146483454
• Molecular Formula: C30H48N4O5
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.36
• IUPAC Name: (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: CC(C)(C)OC(=O)NC1CCC(C)(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1
• InChI: InChI=1S/C30H48N4O5/c1-29(2,3)39-28(38)33-23-16-18-30(4,19-17-23)27(37)34-24(26(35)36)13-9-7-5-6-8-12-22-15-14-21-11-10-20-31-25(21)32-22/h14-15,23-24H,5-13,16-20H2,1-4H3,(H,31,32)(H,33,38)(H,34,37)(H,35,36)/t23?,24-,30?/m0/s1
• InChIKey: GGHWKBQPYHRIEX-YNWJMLEKSA-N
• XLogP: 5.37
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483454) is (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CC(C)(C)OC(=O)NC1CCC(C)(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is GGHWKBQPYHRIEX-YNWJMLEKSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-29(2,3)39-28(38)33-23-16-18-30(4,19-17-23)27(37)34-24(26(35)36)13-9-7-5-6-8-12-22-15-14-21-11-10-20-31-25(21)32-22/h14-15,23-24H,5-13,16-20H2,1-4H3,(H,31,32)(H,33,38)(H,34,37)(H,35,36)/t23?,24-,30?/m0/s1.

What are the key properties of (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

(2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 544.74 g/mol, XLogP of 5.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).