(8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C60H87BN8O9 — CID 144964896

About (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 144964896) has the molecular formula C60H87BN8O9 and a molecular weight of 1075.21 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 144964896
• Molecular Formula: C60H87BN8O9
• Molecular Weight: 1075.21 g/mol
• Exact Mass: 1074.67
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCCCCCc1ccc(C(=O)N[C@@H](CCCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B3O[C@@H]4CC56CC(C5)(C6(C)C)[C@]4(C)O3)Cc3ccc(OCCCN)c(c3)-c3cc2ccc3OCCCN)cc1
• InChI: InChI=1S/C60H87BN8O9/c1-8-9-10-11-12-13-17-40-19-22-42(23-20-40)53(71)67-46(18-14-27-62)56(74)69(7)51-43-24-26-49(76-31-16-29-64)45(34-43)44-32-41(21-25-48(44)75-30-15-28-63)33-47(68-52(70)38(2)65-55(51)73)54(72)66-39(3)61-77-50-35-59-36-60(37-59,57(59,4)5)58(50,6)78-61/h19-26,32,34,38-39,46-47,50-51H,8-18,27-31,33,35-37,62-64H2,1-7H3,(H,65,73)(H,66,72)(H,67,71)(H,68,70)/t38-,39-,46-,47-,50+,51-,58+,59?,60?/m0/s1
• InChIKey: KZMYCLWKCQUKRC-GFLXKYHYSA-N
• XLogP: 6.21
• TPSA: 251.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1075.21
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 144964896) is (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCCc1ccc(C(=O)N[C@@H](CCCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B3O[C@@H]4CC56CC(C5)(C6(C)C)[C@]4(C)O3)Cc3ccc(OCCCN)c(c3)-c3cc2ccc3OCCCN)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is KZMYCLWKCQUKRC-GFLXKYHYSA-N. The full InChI is InChI=1S/C60H87BN8O9/c1-8-9-10-11-12-13-17-40-19-22-42(23-20-40)53(71)67-46(18-14-27-62)56(74)69(7)51-43-24-26-49(76-31-16-29-64)45(34-43)44-32-41(21-25-48(44)75-30-15-28-63)33-47(68-52(70)38(2)65-55(51)73)54(72)66-39(3)61-77-50-35-59-36-60(37-59,57(59,4)5)58(50,6)78-61/h19-26,32,34,38-39,46-47,50-51H,8-18,27-31,33,35-37,62-64H2,1-7H3,(H,65,73)(H,66,72)(H,67,71)(H,68,70)/t38-,39-,46-,47-,50+,51-,58+,59?,60?/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 1075.21 g/mol, XLogP of 6.21, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 144964896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).