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

C29H44N8O5 — CID 11296213

About (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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 11296213) has the molecular formula C29H44N8O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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: 11296213
• Molecular Formula: C29H44N8O5
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.34
• IUPAC Name: (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCCCNC(CN)CN)NC1=O
• InChI: InChI=1S/C29H44N8O5/c30-8-1-3-23-29(42)37-24(28(41)35-10-2-9-34-21(15-31)16-32)14-20-12-18(5-7-26(20)39)17-4-6-25(38)19(11-17)13-22(33)27(40)36-23/h4-7,11-12,21-24,34,38-39H,1-3,8-10,13-16,30-33H2,(H,35,41)(H,36,40)(H,37,42)/t22-,23-,24-/m0/s1
• InChIKey: BWKVTHFMGXQWCL-HJOGWXRNSA-N
• XLogP: -1.72
• TPSA: 243.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	-1.72
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)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 11296213) is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCCCNC(CN)CN)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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 BWKVTHFMGXQWCL-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H44N8O5/c30-8-1-3-23-29(42)37-24(28(41)35-10-2-9-34-21(15-31)16-32)14-20-12-18(5-7-26(20)39)17-4-6-25(38)19(11-17)13-22(33)27(40)36-23/h4-7,11-12,21-24,34,38-39H,1-3,8-10,13-16,30-33H2,(H,35,41)(H,36,40)(H,37,42)/t22-,23-,24-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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 584.72 g/mol, XLogP of -1.72, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-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 11296213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).