(8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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

C35H56N10O7 — CID 143299598

About (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 143299598) has the molecular formula C35H56N10O7 and a molecular weight of 728.90 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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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: 143299598
• Molecular Formula: C35H56N10O7
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.43
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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: NCC(O)CNC(=O)[C@@H](N)CCCNC[C@@H](N)CCNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1
• InChI: InChI=1S/C35H56N10O7/c36-16-25(46)15-30-35(52)45-29(34(51)42-10-8-24(38)18-41-9-2-5-27(39)32(49)43-19-26(47)17-37)12-20-3-1-4-21(11-20)22-6-7-31(48)23(13-22)14-28(40)33(50)44-30/h1,3-4,6-7,11,13,24-30,41,46-48H,2,5,8-10,12,14-19,36-40H2,(H,42,51)(H,43,49)(H,44,50)(H,45,52)/t24-,25+,26?,27-,28-,29-,30-/m0/s1
• InChIKey: FVGAWWYHVMYWAZ-JXEPYBPWSA-N
• XLogP: -3.87
• TPSA: 319.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 143299598) is (8S,11S,14S)-14-amino-N-[(3S)-3-amino-4-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 NCC(O)CNC(=O)[C@@H](N)CCCNC[C@@H](N)CCNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](C[C@@H](O)CN)C(=O)N1.

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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 FVGAWWYHVMYWAZ-JXEPYBPWSA-N. The full InChI is InChI=1S/C35H56N10O7/c36-16-25(46)15-30-35(52)45-29(34(51)42-10-8-24(38)18-41-9-2-5-27(39)32(49)43-19-26(47)17-37)12-20-3-1-4-21(11-20)22-6-7-31(48)23(13-22)14-28(40)33(50)44-30/h1,3-4,6-7,11,13,24-30,41,46-48H,2,5,8-10,12,14-19,36-40H2,(H,42,51)(H,43,49)(H,44,50)(H,45,52)/t24-,25+,26?,27-,28-,29-,30-/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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 728.90 g/mol, XLogP of -3.87, 17 rotatable bonds, 13 hydrogen bond donors, and 13 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]butyl]-11-[(2R)-3-amino-2-hydroxypropyl]-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 143299598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).