(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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

C49H57N11O7 — CID 156535492

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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 156535492) has the molecular formula C49H57N11O7 and a molecular weight of 912.06 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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: 156535492
• Molecular Formula: C49H57N11O7
• Molecular Weight: 912.06 g/mol
• Exact Mass: 911.44
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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: C=C(C)c1ccc(C#Cc2nc(C)c(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1
• InChI: InChI=1S/C49H57N11O7/c1-28(2)34-11-7-32(8-12-34)10-16-42-55-29(3)43(30(4)56-42)47(63)58-38(17-18-50)49(65)60(6)44-35-13-15-41(67-24-21-53)37(27-35)36-25-33(9-14-40(36)66-23-20-52)26-39(46(62)54-22-19-51)59-45(61)31(5)57-48(44)64/h7-9,11-15,25,27,31,38-39,44H,1,17-18,20-24,26,50,52-53H2,2-6H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t31-,38-,39-,44-/m0/s1
• InChIKey: VYBDBTUPXKTCMC-GBRMXWPBSA-N
• XLogP: 1.70
• TPSA: 282.80 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	912.06
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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 156535492) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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 C=C(C)c1ccc(C#Cc2nc(C)c(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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 VYBDBTUPXKTCMC-GBRMXWPBSA-N. The full InChI is InChI=1S/C49H57N11O7/c1-28(2)34-11-7-32(8-12-34)10-16-42-55-29(3)43(30(4)56-42)47(63)58-38(17-18-50)49(65)60(6)44-35-13-15-41(67-24-21-53)37(27-35)36-25-33(9-14-40(36)66-23-20-52)26-39(46(62)54-22-19-51)59-45(61)31(5)57-48(44)64/h7-9,11-15,25,27,31,38-39,44H,1,17-18,20-24,26,50,52-53H2,2-6H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t31-,38-,39-,44-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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 912.06 g/mol, XLogP of 1.70, 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-[[(2S)-4-amino-2-[[4,6-dimethyl-2-[2-(4-prop-1-en-2-ylphenyl)ethynyl]pyrimidine-5-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 156535492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).