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

C36H56N10O8 — CID 59839826

About (8S,11S,14S)-14-amino-N-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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 59839826) has the molecular formula C36H56N10O8 and a molecular weight of 756.91 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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: 59839826
• Molecular Formula: C36H56N10O8
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.43
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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)CCCNC(=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/C36H56N10O8/c37-17-24(47)16-30-36(54)46-29(13-20-4-1-5-21(12-20)22-8-9-31(49)23(14-22)15-28(41)34(52)45-30)35(53)43-11-3-6-26(39)32(50)42-10-2-7-27(40)33(51)44-19-25(48)18-38/h1,4-5,8-9,12,14,24-30,47-49H,2-3,6-7,10-11,13,15-19,37-41H2,(H,42,50)(H,43,53)(H,44,51)(H,45,52)(H,46,54)/t24-,25?,26+,27+,28+,29+,30+/m1/s1
• InChIKey: CCXRYEFCZWMVID-FRVZTVNNSA-N
• XLogP: -3.95
• TPSA: 336.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	-3.95
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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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 59839826) is (8S,11S,14S)-14-amino-N-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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)CCCNC(=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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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 CCXRYEFCZWMVID-FRVZTVNNSA-N. The full InChI is InChI=1S/C36H56N10O8/c37-17-24(47)16-30-36(54)46-29(13-20-4-1-5-21(12-20)22-8-9-31(49)23(14-22)15-28(41)34(52)45-30)35(53)43-11-3-6-26(39)32(50)42-10-2-7-27(40)33(51)44-19-25(48)18-38/h1,4-5,8-9,12,14,24-30,47-49H,2-3,6-7,10-11,13,15-19,37-41H2,(H,42,50)(H,43,53)(H,44,51)(H,45,52)(H,46,54)/t24-,25?,26+,27+,28+,29+,30+/m1/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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 756.91 g/mol, XLogP of -3.95, 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-[(4S)-4-amino-5-[[(4S)-4-amino-5-[(3-amino-2-hydroxypropyl)amino]-5-oxopentyl]amino]-5-oxopentyl]-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 59839826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).