(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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

C36H56N10O7 — CID 50939450

About (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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 50939450) has the molecular formula C36H56N10O7 and a molecular weight of 740.91 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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: 50939450
• Molecular Formula: C36H56N10O7
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.43
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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](NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1)C(=O)NCCC[C@H](N)CC(=O)NCCN
• InChI: InChI=1S/C36H56N10O7/c37-11-1-5-27(34(51)43-14-3-4-25(40)20-32(49)42-15-13-39)45-36(53)29-19-24-17-22(8-10-31(24)48)21-7-9-30(47)23(16-21)18-26(41)33(50)44-28(6-2-12-38)35(52)46-29/h7-10,16-17,25-29,47-48H,1-6,11-15,18-20,37-41H2,(H,42,49)(H,43,51)(H,44,50)(H,45,53)(H,46,52)/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: ANKXZTYSMPQDMZ-ZIUUJSQJSA-N
• XLogP: -2.19
• TPSA: 316.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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 50939450) is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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](NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1)C(=O)NCCC[C@H](N)CC(=O)NCCN.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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 ANKXZTYSMPQDMZ-ZIUUJSQJSA-N. The full InChI is InChI=1S/C36H56N10O7/c37-11-1-5-27(34(51)43-14-3-4-25(40)20-32(49)42-15-13-39)45-36(53)29-19-24-17-22(8-10-31(24)48)21-7-9-30(47)23(16-21)18-26(41)33(50)44-28(6-2-12-38)35(52)46-29/h7-10,16-17,25-29,47-48H,1-6,11-15,18-20,37-41H2,(H,42,49)(H,43,51)(H,44,50)(H,45,53)(H,46,52)/t25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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 740.91 g/mol, XLogP of -2.19, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-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 50939450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).