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

C52H69N11O11 — CID 171471096

About (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 171471096) has the molecular formula C52H69N11O11 and a molecular weight of 1024.19 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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: 171471096
• Molecular Formula: C52H69N11O11
• Molecular Weight: 1024.19 g/mol
• Exact Mass: 1023.52
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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(OCC(O)CN)cc2cc1-c1cc(cc(OCC(O)CN)c1OC)[C@H](N(C)C(=O)C(CCN)NC(=O)c1c(C)nc(-c3ccc(C(C)(C)C)cc3)nc1C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)C2
• InChI: InChI=1S/C52H69N11O11/c1-27-42(28(2)59-46(58-27)31-10-12-33(13-11-31)52(4,5)6)49(68)61-38(14-15-53)51(70)63(7)43-32-21-37(45(72-9)41(22-32)74-26-35(65)24-56)36-18-30(20-40(44(36)71-8)73-25-34(64)23-55)19-39(48(67)57-17-16-54)62-47(66)29(3)60-50(43)69/h10-13,18,20-22,29,34-35,38-39,43,64-65H,14-15,17,19,23-26,53,55-56H2,1-9H3,(H,57,67)(H,60,69)(H,61,68)(H,62,66)/t29-,34?,35?,38?,39-,43-/m0/s1
• InChIKey: KUXNRUPJHCYHHV-UKKNAIOVSA-N
• XLogP: 0.97
• TPSA: 341.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.19
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 171471096) is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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(OCC(O)CN)cc2cc1-c1cc(cc(OCC(O)CN)c1OC)[C@H](N(C)C(=O)C(CCN)NC(=O)c1c(C)nc(-c3ccc(C(C)(C)C)cc3)nc1C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)C2.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 KUXNRUPJHCYHHV-UKKNAIOVSA-N. The full InChI is InChI=1S/C52H69N11O11/c1-27-42(28(2)59-46(58-27)31-10-12-33(13-11-31)52(4,5)6)49(68)61-38(14-15-53)51(70)63(7)43-32-21-37(45(72-9)41(22-32)74-26-35(65)24-56)36-18-30(20-40(44(36)71-8)73-25-34(64)23-55)19-39(48(67)57-17-16-54)62-47(66)29(3)60-50(43)69/h10-13,18,20-22,29,34-35,38-39,43,64-65H,14-15,17,19,23-26,53,55-56H2,1-9H3,(H,57,67)(H,60,69)(H,61,68)(H,62,66)/t29-,34?,35?,38?,39-,43-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 1024.19 g/mol, XLogP of 0.97, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 171471096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).