(8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

C33H50N8O5 — CID 59839961

About (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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 59839961) has the molecular formula C33H50N8O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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: 59839961
• Molecular Formula: C33H50N8O5
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.39
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• SMILES: CN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@H]1C(=O)NCCCC[C@H](N)CC(=O)NCCN
• InChI: InChI=1S/C33H50N8O5/c1-41-28(32(45)39-14-3-2-8-25(36)20-30(43)38-15-13-35)17-21-6-4-7-22(16-21)23-10-11-29(42)24(18-23)19-26(37)31(44)40-27(33(41)46)9-5-12-34/h4,6-7,10-11,16,18,25-28,42H,2-3,5,8-9,12-15,17,19-20,34-37H2,1H3,(H,38,43)(H,39,45)(H,40,44)/t25-,26-,27-,28-/m0/s1
• InChIKey: ZTTCPYVEKSKEES-LJWNLINESA-N
• XLogP: -0.39
• TPSA: 231.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	8
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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59839961) is (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is CN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@H]1C(=O)NCCCC[C@H](N)CC(=O)NCCN.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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 ZTTCPYVEKSKEES-LJWNLINESA-N. The full InChI is InChI=1S/C33H50N8O5/c1-41-28(32(45)39-14-3-2-8-25(36)20-30(43)38-15-13-35)17-21-6-4-7-22(16-21)23-10-11-29(42)24(18-23)19-26(37)31(44)40-27(33(41)46)9-5-12-34/h4,6-7,10-11,16,18,25-28,42H,2-3,5,8-9,12-15,17,19-20,34-37H2,1H3,(H,38,43)(H,39,45)(H,40,44)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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 638.81 g/mol, XLogP of -0.39, 13 rotatable bonds, 8 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-7-(2-aminoethylamino)-7-oxoheptyl]-11-(3-aminopropyl)-17-hydroxy-9-methyl-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 59839961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).