(8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-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

C48H60N10O7 — CID 171471029

About (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-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)-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 171471029) has the molecular formula C48H60N10O7 and a molecular weight of 889.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-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)-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: 171471029
• Molecular Formula: C48H60N10O7
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.46
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-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)ccc1C(=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/C48H60N10O7/c1-28-34(13-14-37(54-28)31-8-11-33(12-9-31)48(3,4)5)44(60)56-38(17-18-49)47(63)58(6)42-32-10-16-41(65-24-21-52)36(27-32)35-25-30(7-15-40(35)64-23-20-51)26-39(45(61)53-22-19-50)57-43(59)29(2)55-46(42)62/h7-16,25,27,29,38-39,42H,17-18,20-24,26,49,51-52H2,1-6H3,(H,53,61)(H,55,62)(H,56,60)(H,57,59)/t29-,38?,39-,42-/m0/s1
• InChIKey: AUNFWQCELJQKNX-KULOPBFYSA-N
• XLogP: 2.53
• TPSA: 269.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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)-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)-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 171471029) is (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-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)-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)-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)ccc1C(=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)-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 AUNFWQCELJQKNX-KULOPBFYSA-N. The full InChI is InChI=1S/C48H60N10O7/c1-28-34(13-14-37(54-28)31-8-11-33(12-9-31)48(3,4)5)44(60)56-38(17-18-49)47(63)58(6)42-32-10-16-41(65-24-21-52)36(27-32)35-25-30(7-15-40(35)64-23-20-51)26-39(45(61)53-22-19-50)57-43(59)29(2)55-46(42)62/h7-16,25,27,29,38-39,42H,17-18,20-24,26,49,51-52H2,1-6H3,(H,53,61)(H,55,62)(H,56,60)(H,57,59)/t29-,38?,39-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-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)-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 889.07 g/mol, XLogP of 2.53, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[6-(4-tert-butylphenyl)-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 171471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).