(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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

C50H62N12O9 — CID 156534891

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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 156534891) has the molecular formula C50H62N12O9 and a molecular weight of 975.12 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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: 156534891
• Molecular Formula: C50H62N12O9
• Molecular Weight: 975.12 g/mol
• Exact Mass: 974.48
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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(OC3CCCCC3)cc2)nc(C)c1C(=O)N[C@@H](CNC(N)=O)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/C50H62N12O9/c1-28-42(29(2)58-44(57-28)32-11-14-35(15-12-32)71-34-8-6-5-7-9-34)47(65)61-39(27-56-50(54)68)49(67)62(4)43-33-13-17-41(70-23-20-53)37(26-33)36-24-31(10-16-40(36)69-22-19-52)25-38(46(64)55-21-18-51)60-45(63)30(3)59-48(43)66/h10-17,24,26,30,34,38-39,43H,5-9,19-23,25,27,52-53H2,1-4H3,(H,55,64)(H,59,66)(H,60,63)(H,61,65)(H3,54,56,68)/t30-,38-,39-,43-/m0/s1
• InChIKey: KYPXPTQLTYJMOJ-MVSMCJISSA-N
• XLogP: 1.97
• TPSA: 321.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.12
LogP ≤ 5	1.97
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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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 156534891) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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(OC3CCCCC3)cc2)nc(C)c1C(=O)N[C@@H](CNC(N)=O)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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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 KYPXPTQLTYJMOJ-MVSMCJISSA-N. The full InChI is InChI=1S/C50H62N12O9/c1-28-42(29(2)58-44(57-28)32-11-14-35(15-12-32)71-34-8-6-5-7-9-34)47(65)61-39(27-56-50(54)68)49(67)62(4)43-33-13-17-41(70-23-20-53)37(26-33)36-24-31(10-16-40(36)69-22-19-52)25-38(46(64)55-21-18-51)60-45(63)30(3)59-48(43)66/h10-17,24,26,30,34,38-39,43H,5-9,19-23,25,27,52-53H2,1-4H3,(H,55,64)(H,59,66)(H,60,63)(H,61,65)(H3,54,56,68)/t30-,38-,39-,43-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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 975.12 g/mol, XLogP of 1.97, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-3-(carbamoylamino)-2-[[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-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 156534891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).