(8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

C31H46N8O5 — CID 59840028

About (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

(8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (PubChem CID 59840028) has the molecular formula C31H46N8O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• PubChem CID: 59840028
• Molecular Formula: C31H46N8O5
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.36
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• SMILES: NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)NCCCC[C@H](N)C(=O)NCCN)NC1=O
• InChI: InChI=1S/C31H46N8O5/c32-11-4-8-25-31(44)39-26(30(43)36-13-2-1-7-23(34)28(41)37-14-12-33)16-19-5-3-6-20(15-19)21-9-10-27(40)22(17-21)18-24(35)29(42)38-25/h3,5-6,9-10,15,17,23-26,40H,1-2,4,7-8,11-14,16,18,32-35H2,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t23-,24-,25-,26-/m0/s1
• InChIKey: SSQDFGUXPLGIDM-CQJMVLFOSA-N
• XLogP: -1.12
• TPSA: 240.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59840028) is (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)NCCCC[C@H](N)C(=O)NCCN)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The InChIKey is SSQDFGUXPLGIDM-CQJMVLFOSA-N. The full InChI is InChI=1S/C31H46N8O5/c32-11-4-8-25-31(44)39-26(30(43)36-13-2-1-7-23(34)28(41)37-14-12-33)16-19-5-3-6-20(15-19)21-9-10-27(40)22(17-21)18-24(35)29(42)38-25/h3,5-6,9-10,15,17,23-26,40H,1-2,4,7-8,11-14,16,18,32-35H2,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

(8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide has a molecular weight of 610.76 g/mol, XLogP of -1.12, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59840028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).