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

C29H42N6O5 — CID 11444283

About (8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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 11444283) has the molecular formula C29H42N6O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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: 11444283
• Molecular Formula: C29H42N6O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.32
• IUPAC Name: (8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NCCCCN
• InChI: InChI=1S/C29H42N6O5/c1-35-24(28(39)33-13-5-4-12-31)17-21-15-19(8-10-26(21)37)18-7-9-25(36)20(14-18)16-22(32)27(38)34-23(29(35)40)6-2-3-11-30/h7-10,14-15,22-24,36-37H,2-6,11-13,16-17,30-32H2,1H3,(H,33,39)(H,34,38)/t22-,23-,24-/m0/s1
• InChIKey: XUZWPHBOEAQXPB-HJOGWXRNSA-N
• XLogP: 0.49
• TPSA: 197.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 11444283) is (8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NCCCCN.

What is the InChIKey of (8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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 XUZWPHBOEAQXPB-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H42N6O5/c1-35-24(28(39)33-13-5-4-12-31)17-21-15-19(8-10-26(21)37)18-7-9-25(36)20(14-18)16-22(32)27(38)34-23(29(35)40)6-2-3-11-30/h7-10,14-15,22-24,36-37H,2-6,11-13,16-17,30-32H2,1H3,(H,33,39)(H,34,38)/t22-,23-,24-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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 554.69 g/mol, XLogP of 0.49, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N,11-bis(4-aminobutyl)-5,17-dihydroxy-9-methyl-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 11444283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).