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

C34H52N10O8 — CID 59839977

About (8S,11S,14S)-14-amino-N-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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 59839977) has the molecular formula C34H52N10O8 and a molecular weight of 728.85 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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: 59839977
• Molecular Formula: C34H52N10O8
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.40
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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(=O)[C@@H](N)CNC(=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/C34H52N10O8/c35-14-22(45)13-28-34(52)44-27(33(51)42-17-26(39)31(49)40-8-2-5-24(37)30(48)41-16-23(46)15-36)10-18-3-1-4-19(9-18)20-6-7-29(47)21(11-20)12-25(38)32(50)43-28/h1,3-4,6-7,9,11,22-28,45-47H,2,5,8,10,12-17,35-39H2,(H,40,49)(H,41,48)(H,42,51)(H,43,50)(H,44,52)/t22-,23?,24+,25+,26+,27+,28+/m1/s1
• InChIKey: RXCMYZRIQZLAAF-JUMZVXMRSA-N
• XLogP: -4.73
• TPSA: 336.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	-4.73
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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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 59839977) is (8S,11S,14S)-14-amino-N-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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(=O)[C@@H](N)CNC(=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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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 RXCMYZRIQZLAAF-JUMZVXMRSA-N. The full InChI is InChI=1S/C34H52N10O8/c35-14-22(45)13-28-34(52)44-27(33(51)42-17-26(39)31(49)40-8-2-5-24(37)30(48)41-16-23(46)15-36)10-18-3-1-4-19(9-18)20-6-7-29(47)21(11-20)12-25(38)32(50)43-28/h1,3-4,6-7,9,11,22-28,45-47H,2,5,8,10,12-17,35-39H2,(H,40,49)(H,41,48)(H,42,51)(H,43,50)(H,44,52)/t22-,23?,24+,25+,26+,27+,28+/m1/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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 728.85 g/mol, XLogP of -4.73, 15 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-[(2S)-2-amino-3-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-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 59839977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).