(8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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

C48H60N12O7 — CID 171470909

About (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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

(8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 171470909) has the molecular formula C48H60N12O7 and a molecular weight of 917.08 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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: (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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: 171470909
• Molecular Formula: C48H60N12O7
• Molecular Weight: 917.08 g/mol
• Exact Mass: 916.47
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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: Cc1nc(-c2ccc(N3CCCC3)cc2)nc(C)c1C(=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/C48H60N12O7/c1-28-41(29(2)55-43(54-28)32-8-11-34(12-9-32)60-21-5-6-22-60)46(63)57-37(15-16-49)48(65)59(4)42-33-10-14-40(67-24-19-52)36(27-33)35-25-31(7-13-39(35)66-23-18-51)26-38(45(62)53-20-17-50)58-44(61)30(3)56-47(42)64/h7-14,25,27,30,37-38,42H,5-6,15-16,18-24,26,49,51-52H2,1-4H3,(H,53,62)(H,56,64)(H,57,63)(H,58,61)/t30-,37?,38-,42-/m0/s1
• InChIKey: OPXGVFNVZMRKTB-SQKXERSCSA-N
• XLogP: 1.53
• TPSA: 286.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.08
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	7
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-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 171470909) is (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 Cc1nc(-c2ccc(N3CCCC3)cc2)nc(C)c1C(=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-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 OPXGVFNVZMRKTB-SQKXERSCSA-N. The full InChI is InChI=1S/C48H60N12O7/c1-28-41(29(2)55-43(54-28)32-8-11-34(12-9-32)60-21-5-6-22-60)46(63)57-37(15-16-49)48(65)59(4)42-33-10-14-40(67-24-19-52)36(27-33)35-25-31(7-13-39(35)66-23-18-51)26-38(45(62)53-20-17-50)58-44(61)30(3)56-47(42)64/h7-14,25,27,30,37-38,42H,5-6,15-16,18-24,26,49,51-52H2,1-4H3,(H,53,62)(H,56,64)(H,57,63)(H,58,61)/t30-,37?,38-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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?

(8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 917.08 g/mol, XLogP of 1.53, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-(4-pyrrolidin-1-ylphenyl)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 171470909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).