(8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C49H59N11O7 — CID 171470831

About (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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 171470831) has the molecular formula C49H59N11O7 and a molecular weight of 914.08 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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: 171470831
• Molecular Formula: C49H59N11O7
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.46
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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: Cc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)cc1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C49H59N11O7/c1-28-35(26-33(27-54)42(56-28)31-8-11-34(12-9-31)49(3,4)5)45(62)58-38(15-16-50)48(65)60(6)43-32-10-14-41(67-22-19-53)37(25-32)36-23-30(7-13-40(36)66-21-18-52)24-39(46(63)55-20-17-51)59-44(61)29(2)57-47(43)64/h7-14,23,25-26,29,38-39,43H,15-16,18-22,24,50,52-53H2,1-6H3,(H,55,63)(H,57,64)(H,58,62)(H,59,61)/t29-,38?,39-,43-/m0/s1
• InChIKey: LVDJCQLWQPDJIA-PUKGBPERSA-N
• XLogP: 2.40
• TPSA: 293.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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 171470831) is (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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 Cc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)cc1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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 LVDJCQLWQPDJIA-PUKGBPERSA-N. The full InChI is InChI=1S/C49H59N11O7/c1-28-35(26-33(27-54)42(56-28)31-8-11-34(12-9-31)49(3,4)5)45(62)58-38(15-16-50)48(65)60(6)43-32-10-14-41(67-22-19-53)37(25-32)36-23-30(7-13-40(36)66-21-18-52)24-39(46(63)55-20-17-51)59-44(61)29(2)57-47(43)64/h7-14,23,25-26,29,38-39,43H,15-16,18-22,24,50,52-53H2,1-6H3,(H,55,63)(H,57,64)(H,58,62)(H,59,61)/t29-,38?,39-,43-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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 914.08 g/mol, XLogP of 2.40, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-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 171470831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).