(4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide

C30H47N5O5 — CID 133076726

About (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide

(4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide (PubChem CID 133076726) has the molecular formula C30H47N5O5 and a molecular weight of 557.74 g/mol. Its IUPAC name is (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide.

Molecular Properties

• Compound Name: (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
• PubChem CID: 133076726
• Molecular Formula: C30H47N5O5
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.36
• IUPAC Name: (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
• SMILES: CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCCN(C)C)CCC(=O)NC2(CCCCC2)C(=O)N1
• InChI: InChI=1S/C30H47N5O5/c1-21(2)24-20-40-25-13-7-6-12-22(25)27(37)32-23(28(38)31-18-10-11-19-35(3)4)14-15-26(36)34-30(29(39)33-24)16-8-5-9-17-30/h6-7,12-13,21,23-24H,5,8-11,14-20H2,1-4H3,(H,31,38)(H,32,37)(H,33,39)(H,34,36)/t23-,24-/m0/s1
• InChIKey: RIGJBDNTSDPINA-ZEQRLZLVSA-N
• XLogP: 2.38
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	2.38
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 (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The IUPAC name of (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide (CID 133076726) is (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide.

What is the SMILES notation for (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The canonical SMILES for (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide is CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCCN(C)C)CCC(=O)NC2(CCCCC2)C(=O)N1.

What is the InChIKey of (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The InChIKey is RIGJBDNTSDPINA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H47N5O5/c1-21(2)24-20-40-25-13-7-6-12-22(25)27(37)32-23(28(38)31-18-10-11-19-35(3)4)14-15-26(36)34-30(29(39)33-24)16-8-5-9-17-30/h6-7,12-13,21,23-24H,5,8-11,14-20H2,1-4H3,(H,31,38)(H,32,37)(H,33,39)(H,34,36)/t23-,24-/m0/s1.

What are the key properties of (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

(4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide is sourced from PubChem (CID 133076726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).