(8S,11S,14S)-14-[[4-amino-2-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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

C50H64N12O8 — CID 171470911

About (8S,11S,14S)-14-[[4-amino-2-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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 171470911) has the molecular formula C50H64N12O8 and a molecular weight of 961.14 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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: 171470911
• Molecular Formula: C50H64N12O8
• Molecular Weight: 961.14 g/mol
• Exact Mass: 960.50
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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)nc(C)c1C(=O)NCC(=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/C50H64N12O8/c1-28-42(29(2)58-44(57-28)32-9-12-34(13-10-32)50(4,5)6)47(66)56-27-41(63)60-37(16-17-51)49(68)62(7)43-33-11-15-40(70-23-20-54)36(26-33)35-24-31(8-14-39(35)69-22-19-53)25-38(46(65)55-21-18-52)61-45(64)30(3)59-48(43)67/h8-15,24,26,30,37-38,43H,16-17,19-23,25,27,51,53-54H2,1-7H3,(H,55,65)(H,56,66)(H,59,67)(H,60,63)(H,61,64)/t30-,37?,38-,43-/m0/s1
• InChIKey: KMEBPVAZAOIMNE-ZZTYVAEVSA-N
• XLogP: 1.35
• TPSA: 311.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.14
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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 171470911) is (8S,11S,14S)-14-[[4-amino-2-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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)nc(C)c1C(=O)NCC(=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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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 KMEBPVAZAOIMNE-ZZTYVAEVSA-N. The full InChI is InChI=1S/C50H64N12O8/c1-28-42(29(2)58-44(57-28)32-9-12-34(13-10-32)50(4,5)6)47(66)56-27-41(63)60-37(16-17-51)49(68)62(7)43-33-11-15-40(70-23-20-54)36(26-33)35-24-31(8-14-39(35)69-22-19-53)25-38(46(65)55-21-18-52)61-45(64)30(3)59-48(43)67/h8-15,24,26,30,37-38,43H,16-17,19-23,25,27,51,53-54H2,1-7H3,(H,55,65)(H,56,66)(H,59,67)(H,60,63)(H,61,64)/t30-,37?,38-,43-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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 961.14 g/mol, XLogP of 1.35, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]acetyl]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 171470911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).