(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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

C46H50ClN9O7 — CID 170274148

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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 170274148) has the molecular formula C46H50ClN9O7 and a molecular weight of 876.41 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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: 170274148
• Molecular Formula: C46H50ClN9O7
• Molecular Weight: 876.41 g/mol
• Exact Mass: 875.35
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2ccc(C#Cc3ccccc3)cc2Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O
• InChI: InChI=1S/C46H50ClN9O7/c1-28-42(57)55-38(44(59)52-21-18-49)26-31-11-14-39(62-22-19-50)34(24-31)35-27-32(12-15-40(35)63-23-20-51)41(45(60)53-28)56(2)46(61)37(16-17-48)54-43(58)33-13-10-30(25-36(33)47)9-8-29-6-4-3-5-7-29/h3-7,10-15,24-25,27-28,37-38,41H,16-17,19-23,26,48,50-51H2,1-2H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t28-,37-,38-,41-/m0/s1
• InChIKey: BEVUXZFJXRKYPZ-CGFUBGTCSA-N
• XLogP: 1.91
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.41
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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 170274148) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2ccc(C#Cc3ccccc3)cc2Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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 BEVUXZFJXRKYPZ-CGFUBGTCSA-N. The full InChI is InChI=1S/C46H50ClN9O7/c1-28-42(57)55-38(44(59)52-21-18-49)26-31-11-14-39(62-22-19-50)34(24-31)35-27-32(12-15-40(35)63-23-20-51)41(45(60)53-28)56(2)46(61)37(16-17-48)54-43(58)33-13-10-30(25-36(33)47)9-8-29-6-4-3-5-7-29/h3-7,10-15,24-25,27-28,37-38,41H,16-17,19-23,26,48,50-51H2,1-2H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t28-,37-,38-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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 876.41 g/mol, XLogP of 1.91, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-chloro-4-(2-phenylethynyl)benzoyl]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 170274148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).