14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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

C50H63N11O7 — CID 156535136

About 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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

14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 156535136) has the molecular formula C50H63N11O7 and a molecular weight of 930.12 g/mol. Its IUPAC name is 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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: 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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: 156535136
• Molecular Formula: C50H63N11O7
• Molecular Weight: 930.12 g/mol
• Exact Mass: 929.49
• IUPAC Name: 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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: CCCC1(c2ccc(-c3nc(C)c(C(=O)NC(CCN)C(=O)N(C)C4C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc5ccc(OCCN)c(c5)-c5cc4ccc5OCCN)c(C)n3)cc2)CC1
• InChI: InChI=1S/C50H63N11O7/c1-6-16-50(17-18-50)35-11-8-33(9-12-35)44-56-29(2)42(30(3)57-44)47(64)59-38(15-19-51)49(66)61(5)43-34-10-14-41(68-25-22-54)37(28-34)36-26-32(7-13-40(36)67-24-21-53)27-39(46(63)55-23-20-52)60-45(62)31(4)58-48(43)65/h7-14,26,28,31,38-39,43H,6,15-19,21-25,27,51,53-54H2,1-5H3,(H,55,63)(H,58,65)(H,59,64)(H,60,62)
• InChIKey: MVTTYFPCPSZGQX-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 282.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.12
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 156535136) is 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 CCCC1(c2ccc(-c3nc(C)c(C(=O)NC(CCN)C(=O)N(C)C4C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc5ccc(OCCN)c(c5)-c5cc4ccc5OCCN)c(C)n3)cc2)CC1.

What is the InChIKey of 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 MVTTYFPCPSZGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N11O7/c1-6-16-50(17-18-50)35-11-8-33(9-12-35)44-56-29(2)42(30(3)57-44)47(64)59-38(15-19-51)49(66)61(5)43-34-10-14-41(68-25-22-54)37(28-34)36-26-32(7-13-40(36)67-24-21-53)27-39(46(63)55-23-20-52)60-45(62)31(4)58-48(43)65/h7-14,26,28,31,38-39,43H,6,15-19,21-25,27,51,53-54H2,1-5H3,(H,55,63)(H,58,65)(H,59,64)(H,60,62).

What are the key properties of 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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?

14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 930.12 g/mol, XLogP of 2.77, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[4,6-dimethyl-2-[4-(1-propylcyclopropyl)phenyl]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 156535136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).