(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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

C47H57N9O7 — CID 145311075

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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 145311075) has the molecular formula C47H57N9O7 and a molecular weight of 860.03 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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: 145311075
• Molecular Formula: C47H57N9O7
• Molecular Weight: 860.03 g/mol
• Exact Mass: 859.44
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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: CCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)c2)cc1
• InChI: InChI=1S/C47H57N9O7/c1-5-30-6-9-32(10-7-30)33-11-13-35(28(2)24-33)44(58)54-38(16-17-48)47(61)56(4)42-34-12-15-41(63-23-20-51)37(27-34)36-25-31(8-14-40(36)62-22-19-50)26-39(45(59)52-21-18-49)55-43(57)29(3)53-46(42)60/h6-15,24-25,27,29,38-39,42H,5,16-17,19-23,26,48,50-51H2,1-4H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t29-,38-,39-,42-/m0/s1
• InChIKey: MHGRHQQIKPXNGK-UFTNCSLPSA-N
• XLogP: 2.40
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.03
LogP ≤ 5	2.40
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)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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 145311075) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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 CCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)c2)cc1.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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 MHGRHQQIKPXNGK-UFTNCSLPSA-N. The full InChI is InChI=1S/C47H57N9O7/c1-5-30-6-9-32(10-7-30)33-11-13-35(28(2)24-33)44(58)54-38(16-17-48)47(61)56(4)42-34-12-15-41(63-23-20-51)37(27-34)36-25-31(8-14-40(36)62-22-19-50)26-39(45(59)52-21-18-49)55-43(57)29(3)53-46(42)60/h6-15,24-25,27,29,38-39,42H,5,16-17,19-23,26,48,50-51H2,1-4H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t29-,38-,39-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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-[[(2S)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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 860.03 g/mol, XLogP of 2.40, 16 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)-4-amino-2-[[4-(4-ethylphenyl)-2-methylbenzoyl]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 145311075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).