(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C48H65N9O7 — CID 171471024

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 171471024) has the molecular formula C48H65N9O7 and a molecular weight of 880.10 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-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)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 171471024
• Molecular Formula: C48H65N9O7
• Molecular Weight: 880.10 g/mol
• Exact Mass: 879.50
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCCCCc1ccc(C(=O)NC(CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C3CC3)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C48H65N9O7/c1-4-5-6-7-8-9-31-10-15-35(30(2)26-31)44(58)54-38(18-19-49)48(62)57(3)43-34-14-17-41(64-25-22-52)37(29-34)36-27-32(11-16-40(36)63-24-21-51)28-39(45(59)53-23-20-50)55-46(60)42(33-12-13-33)56-47(43)61/h10-11,14-17,26-27,29,33,38-39,42-43H,4-9,12-13,18-19,21-25,28,49,51-52H2,1-3H3,(H,53,59)(H,54,58)(H,55,60)(H,56,61)/t38?,39-,42-,43-/m0/s1
• InChIKey: RBTCNDYSXIPLOZ-CXNZHGSYSA-N
• XLogP: 3.07
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.10
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-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)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 171471024) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-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)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-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)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCc1ccc(C(=O)NC(CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C3CC3)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is RBTCNDYSXIPLOZ-CXNZHGSYSA-N. The full InChI is InChI=1S/C48H65N9O7/c1-4-5-6-7-8-9-31-10-15-35(30(2)26-31)44(58)54-38(18-19-49)48(62)57(3)43-34-14-17-41(64-25-22-52)37(29-34)36-27-32(11-16-40(36)63-24-21-51)28-39(45(59)53-23-20-50)55-46(60)42(33-12-13-33)56-47(43)61/h10-11,14-17,26-27,29,33,38-39,42-43H,4-9,12-13,18-19,21-25,28,49,51-52H2,1-3H3,(H,53,59)(H,54,58)(H,55,60)(H,56,61)/t38?,39-,42-,43-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-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 880.10 g/mol, XLogP of 3.07, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-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 171471024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).