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

C31H46N8O6 — CID 59688222

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

(8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 59688222) has the molecular formula C31H46N8O6 and a molecular weight of 626.76 g/mol. Its IUPAC name is (8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• PubChem CID: 59688222
• Molecular Formula: C31H46N8O6
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.35
• IUPAC Name: (8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCN)C(=O)NCCN)NC1=O
• InChI: InChI=1S/C31H46N8O6/c1-34-12-3-4-22-29(43)39-25(31(45)38-23(9-10-32)28(42)36-13-11-33)17-21-15-19(6-8-27(21)41)18-5-7-26(40)20(14-18)16-24(35-2)30(44)37-22/h5-8,14-15,22-25,34-35,40-41H,3-4,9-13,16-17,32-33H2,1-2H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t22-,23-,24-,25-/m0/s1
• InChIKey: NCWXLIZKXXZVPE-QORCZRPOSA-N
• XLogP: -1.67
• TPSA: 232.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 59688222) is (8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

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

The canonical SMILES for (8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCN)C(=O)NCCN)NC1=O.

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

The InChIKey is NCWXLIZKXXZVPE-QORCZRPOSA-N. The full InChI is InChI=1S/C31H46N8O6/c1-34-12-3-4-22-29(43)39-25(31(45)38-23(9-10-32)28(42)36-13-11-33)17-21-15-19(6-8-27(21)41)18-5-7-26(40)20(14-18)16-24(35-2)30(44)37-22/h5-8,14-15,22-25,34-35,40-41H,3-4,9-13,16-17,32-33H2,1-2H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t22-,23-,24-,25-/m0/s1.

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

(8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 626.76 g/mol, XLogP of -1.67, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[(2S)-4-amino-1-(2-aminoethylamino)-1-oxobutan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59688222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).