(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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

C43H47ClN8O8 — CID 145311168

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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 145311168) has the molecular formula C43H47ClN8O8 and a molecular weight of 839.35 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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: 145311168
• Molecular Formula: C43H47ClN8O8
• Molecular Weight: 839.35 g/mol
• Exact Mass: 838.32
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CO)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O
• InChI: InChI=1S/C43H47ClN8O8/c1-25-39(54)50-34(41(56)48-18-15-45)22-26-3-13-36(59-19-16-46)32(21-26)33-23-30(10-14-37(33)60-20-17-47)38(42(57)49-25)52(2)43(58)35(24-53)51-40(55)29-6-4-27(5-7-29)28-8-11-31(44)12-9-28/h3-14,21,23,25,34-35,38,53H,16-20,22,24,46-47H2,1-2H3,(H,48,56)(H,49,57)(H,50,54)(H,51,55)/t25-,34-,35-,38-/m0/s1
• InChIKey: ORATXMHEUZWFRY-PCFRFSSOSA-N
• XLogP: 1.82
• TPSA: 251.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.35
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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 145311168) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CO)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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 ORATXMHEUZWFRY-PCFRFSSOSA-N. The full InChI is InChI=1S/C43H47ClN8O8/c1-25-39(54)50-34(41(56)48-18-15-45)22-26-3-13-36(59-19-16-46)32(21-26)33-23-30(10-14-37(33)60-20-17-47)38(42(57)49-25)52(2)43(58)35(24-53)51-40(55)29-6-4-27(5-7-29)28-8-11-31(44)12-9-28/h3-14,21,23,25,34-35,38,53H,16-20,22,24,46-47H2,1-2H3,(H,48,56)(H,49,57)(H,50,54)(H,51,55)/t25-,34-,35-,38-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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 839.35 g/mol, XLogP of 1.82, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-hydroxypropanoyl]-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 145311168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).