(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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

C51H67N11O10 — CID 155365658

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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 155365658) has the molecular formula C51H67N11O10 and a molecular weight of 994.16 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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: 155365658
• Molecular Formula: C51H67N11O10
• Molecular Weight: 994.16 g/mol
• Exact Mass: 993.51
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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: COc1c(OC[C@H](O)CN)cc2cc1-c1cc(ccc1OC[C@H](O)CN)C[C@@H](C(=O)NCC#N)NC(=O)[C@H](C)NC(=O)[C@H]2N(C)C(=O)[C@H](CCN)NC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C
• InChI: InChI=1S/C51H67N11O10/c1-27-42(28(2)58-45(57-27)31-10-12-33(13-11-31)51(4,5)6)48(67)60-38(15-16-52)50(69)62(7)43-32-21-37(44(70-8)41(22-32)72-26-35(64)24-55)36-19-30(9-14-40(36)71-25-34(63)23-54)20-39(47(66)56-18-17-53)61-46(65)29(3)59-49(43)68/h9-14,19,21-22,29,34-35,38-39,43,63-64H,15-16,18,20,23-26,52,54-55H2,1-8H3,(H,56,66)(H,59,68)(H,60,67)(H,61,65)/t29-,34+,35+,38-,39-,43-/m0/s1
• InChIKey: FTMQMLHBKVKABU-LTSRLKSTSA-N
• XLogP: 0.96
• TPSA: 332.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.16
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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 155365658) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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 COc1c(OC[C@H](O)CN)cc2cc1-c1cc(ccc1OC[C@H](O)CN)C[C@@H](C(=O)NCC#N)NC(=O)[C@H](C)NC(=O)[C@H]2N(C)C(=O)[C@H](CCN)NC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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 FTMQMLHBKVKABU-LTSRLKSTSA-N. The full InChI is InChI=1S/C51H67N11O10/c1-27-42(28(2)58-45(57-27)31-10-12-33(13-11-31)51(4,5)6)48(67)60-38(15-16-52)50(69)62(7)43-32-21-37(44(70-8)41(22-32)72-26-35(64)24-55)36-19-30(9-14-40(36)71-25-34(63)23-54)20-39(47(66)56-18-17-53)61-46(65)29(3)59-49(43)68/h9-14,19,21-22,29,34-35,38-39,43,63-64H,15-16,18,20,23-26,52,54-55H2,1-8H3,(H,56,66)(H,59,68)(H,60,67)(H,61,65)/t29-,34+,35+,38-,39-,43-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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 994.16 g/mol, XLogP of 0.96, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-N-(cyanomethyl)-18-methoxy-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 155365658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).