(3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one

C28H40N7O3+ — CID 174153150

About (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one

(3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one (PubChem CID 174153150) has the molecular formula C28H40N7O3+ and a molecular weight of 522.67 g/mol. Its IUPAC name is (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one
• PubChem CID: 174153150
• Molecular Formula: C28H40N7O3+
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.32
• IUPAC Name: (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one
• SMILES: CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(C)(C)O)Nc1c2ncccc2nc[n+]1O
• InChI: InChI=1S/C28H39N7O3/c1-20(36)23(33-27-25-24(10-7-14-29-25)31-19-35(27)38)13-17-34(18-28(2,3)37)16-5-4-9-22-12-11-21-8-6-15-30-26(21)32-22/h7,10-12,14,19,23,37-38H,4-6,8-9,13,15-18H2,1-3H3,(H,30,32)/p+1/t23-/m0/s1
• InChIKey: VRJLKBFBQDLOAP-QHCPKHFHSA-O
• XLogP: 2.76
• TPSA: 127.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one?

The IUPAC name of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one (CID 174153150) is (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one.

What is the SMILES notation for (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one?

The canonical SMILES for (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one is CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(C)(C)O)Nc1c2ncccc2nc[n+]1O.

What is the InChIKey of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one?

The InChIKey is VRJLKBFBQDLOAP-QHCPKHFHSA-O. The full InChI is InChI=1S/C28H39N7O3/c1-20(36)23(33-27-25-24(10-7-14-29-25)31-19-35(27)38)13-17-34(18-28(2,3)37)16-5-4-9-22-12-11-21-8-6-15-30-26(21)32-22/h7,10-12,14,19,23,37-38H,4-6,8-9,13,15-18H2,1-3H3,(H,30,32)/p+1/t23-/m0/s1.

What are the key properties of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one?

(3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one has a molecular weight of 522.67 g/mol, XLogP of 2.76, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxypyrido[3,2-d]pyrimidin-3-ium-4-yl)amino]pentan-2-one is sourced from PubChem (CID 174153150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).