(8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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

C41H45IN10O7 — CID 163464095

About (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 163464095) has the molecular formula C41H45IN10O7 and a molecular weight of 916.78 g/mol. Its IUPAC name is (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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: 163464095
• Molecular Formula: C41H45IN10O7
• Molecular Weight: 916.78 g/mol
• Exact Mass: 916.25
• IUPAC Name: (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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(I)cc2)ncc1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(O)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C41H45IN10O7/c1-22-30(21-47-36(48-22)25-5-8-27(42)9-6-25)38(55)50-31(12-13-43)41(58)52(3)35-26-7-11-34(59-17-15-45)29(20-26)28-18-24(4-10-33(28)53)19-32(39(56)46-16-14-44)51-37(54)23(2)49-40(35)57/h4-11,18,20-21,23,31-32,35,53H,12-13,15-17,19,43,45H2,1-3H3,(H,46,56)(H,49,57)(H,50,55)(H,51,54)/t23-,31-,32-,35-/m0/s1
• InChIKey: BRBCYBCZJYWHRV-HHNIRZSVSA-N
• XLogP: 1.60
• TPSA: 267.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.78
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 163464095) is (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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(I)cc2)ncc1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(O)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 BRBCYBCZJYWHRV-HHNIRZSVSA-N. The full InChI is InChI=1S/C41H45IN10O7/c1-22-30(21-47-36(48-22)25-5-8-27(42)9-6-25)38(55)50-31(12-13-43)41(58)52(3)35-26-7-11-34(59-17-15-45)29(20-26)28-18-24(4-10-33(28)53)19-32(39(56)46-16-14-44)51-37(54)23(2)49-40(35)57/h4-11,18,20-21,23,31-32,35,53H,12-13,15-17,19,43,45H2,1-3H3,(H,46,56)(H,49,57)(H,50,55)(H,51,54)/t23-,31-,32-,35-/m0/s1.

What are the key properties of (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 916.78 g/mol, XLogP of 1.60, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-(4-iodophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 163464095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).