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

C35H54N10O7 — CID 59839907

About (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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 59839907) has the molecular formula C35H54N10O7 and a molecular weight of 726.88 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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: 59839907
• Molecular Formula: C35H54N10O7
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.42
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• SMILES: NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)NCC[C@H](N)C(=O)NCCC[C@H](N)C(=O)NCC(O)CN)NC1=O
• InChI: InChI=1S/C35H54N10O7/c36-11-2-7-28-35(52)45-29(15-20-4-1-5-21(14-20)22-8-9-30(47)23(16-22)17-27(40)33(50)44-28)34(51)42-13-10-26(39)31(48)41-12-3-6-25(38)32(49)43-19-24(46)18-37/h1,4-5,8-9,14,16,24-29,46-47H,2-3,6-7,10-13,15,17-19,36-40H2,(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,45,52)/t24?,25-,26-,27-,28-,29-/m0/s1
• InChIKey: JQHOJUHTOBLLCY-HWAIZGBVSA-N
• XLogP: -3.31
• TPSA: 316.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	-3.31
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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59839907) is (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)NCC[C@H](N)C(=O)NCCC[C@H](N)C(=O)NCC(O)CN)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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 JQHOJUHTOBLLCY-HWAIZGBVSA-N. The full InChI is InChI=1S/C35H54N10O7/c36-11-2-7-28-35(52)45-29(15-20-4-1-5-21(14-20)22-8-9-30(47)23(16-22)17-27(40)33(50)44-28)34(51)42-13-10-26(39)31(48)41-12-3-6-25(38)32(49)43-19-24(46)18-37/h1,4-5,8-9,14,16,24-29,46-47H,2-3,6-7,10-13,15,17-19,36-40H2,(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,45,52)/t24?,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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 726.88 g/mol, XLogP of -3.31, 16 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-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-4-oxobutyl]-11-(3-aminopropyl)-17-hydroxy-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 59839907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).