(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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

C49H61N11O8 — CID 171470853

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 171470853) has the molecular formula C49H61N11O8 and a molecular weight of 932.10 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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: 171470853
• Molecular Formula: C49H61N11O8
• Molecular Weight: 932.10 g/mol
• Exact Mass: 931.47
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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: CCC1(Oc2ccc(-c3nc(C)c(C(=O)NC(CCN)C(=O)N(C)[C@@H]4C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc5ccc(OCCN)c(c5)-c5cc4ccc5OCCN)c(C)n3)cc2)CC1
• InChI: InChI=1S/C49H61N11O8/c1-6-49(16-17-49)68-34-11-8-32(9-12-34)43-55-28(2)41(29(3)56-43)46(63)58-37(15-18-50)48(65)60(5)42-33-10-14-40(67-24-21-53)36(27-33)35-25-31(7-13-39(35)66-23-20-52)26-38(45(62)54-22-19-51)59-44(61)30(4)57-47(42)64/h7-14,25,27,30,37-38,42H,6,15-18,20-24,26,50,52-53H2,1-5H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t30-,37?,38-,42-/m0/s1
• InChIKey: KEPRCSVGDAMSES-SQKXERSCSA-N
• XLogP: 2.26
• TPSA: 292.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.10
LogP ≤ 5	2.26
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)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 171470853) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 CCC1(Oc2ccc(-c3nc(C)c(C(=O)NC(CCN)C(=O)N(C)[C@@H]4C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc5ccc(OCCN)c(c5)-c5cc4ccc5OCCN)c(C)n3)cc2)CC1.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 KEPRCSVGDAMSES-SQKXERSCSA-N. The full InChI is InChI=1S/C49H61N11O8/c1-6-49(16-17-49)68-34-11-8-32(9-12-34)43-55-28(2)41(29(3)56-43)46(63)58-37(15-18-50)48(65)60(5)42-33-10-14-40(67-24-21-53)36(27-33)35-25-31(7-13-39(35)66-23-20-52)26-38(45(62)54-22-19-51)59-44(61)30(4)57-47(42)64/h7-14,25,27,30,37-38,42H,6,15-18,20-24,26,50,52-53H2,1-5H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t30-,37?,38-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 932.10 g/mol, XLogP of 2.26, 18 rotatable bonds, 7 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-[[4-amino-2-[[2-[4-(1-ethylcyclopropyl)oxyphenyl]-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 171470853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).