14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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

C48H58ClN9O7 — CID 156535326

IUPAC14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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
SMILESCC1NC(=O)C(N(C)C(=O)C(CCN)NC(=O)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)NCC#N)NC1=O
InChIInChI=1S/C48H58ClN9O7/c1-28-43(59)57-39(45(61)54-21-18-51)25-29-6-14-40(64-22-19-52)35(24-29)36-26-32(10-15-41(36)65-23-20-53)42(46(62)55-28)58(5)47(63)38(16-17-50)56-44(60)34-13-9-31(27-37(34)49)30-7-11-33(12-8-30)48(2,3)4/h6-15,24,26-28,38-39,42H,16-17,19-23,25,50,52-53H2,1-5H3,(H,54,61)(H,55,62)(H,56,60)(H,57,59)
InChIKeyXTMWDVSKMQGPDM-UHFFFAOYSA-N
MW908.50 g/mol
LogP3.48
Rot. Bonds15

About 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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

14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 156535326) has the molecular formula C48H58ClN9O7 and a molecular weight of 908.50 g/mol. Its IUPAC name is 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 Name14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 CID156535326
Molecular FormulaC48H58ClN9O7
Molecular Weight908.50 g/mol
Exact Mass907.41
IUPAC Name14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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
SMILESCC1NC(=O)C(N(C)C(=O)C(CCN)NC(=O)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)NCC#N)NC1=O
InChIInChI=1S/C48H58ClN9O7/c1-28-43(59)57-39(45(61)54-21-18-51)25-29-6-14-40(64-22-19-52)35(24-29)36-26-32(10-15-41(36)65-23-20-53)42(46(62)55-28)58(5)47(63)38(16-17-50)56-44(60)34-13-9-31(27-37(34)49)30-7-11-33(12-8-30)48(2,3)4/h6-15,24,26-28,38-39,42H,16-17,19-23,25,50,52-53H2,1-5H3,(H,54,61)(H,55,62)(H,56,60)(H,57,59)
InChIKeyXTMWDVSKMQGPDM-UHFFFAOYSA-N
XLogP3.48
TPSA257.02 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.50
LogP ≤ 53.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 156535326) is 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 CC1NC(=O)C(N(C)C(=O)C(CCN)NC(=O)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)NCC#N)NC1=O.
What is the InChIKey of 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 XTMWDVSKMQGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClN9O7/c1-28-43(59)57-39(45(61)54-21-18-51)25-29-6-14-40(64-22-19-52)35(24-29)36-26-32(10-15-41(36)65-23-20-53)42(46(62)55-28)58(5)47(63)38(16-17-50)56-44(60)34-13-9-31(27-37(34)49)30-7-11-33(12-8-30)48(2,3)4/h6-15,24,26-28,38-39,42H,16-17,19-23,25,50,52-53H2,1-5H3,(H,54,61)(H,55,62)(H,56,60)(H,57,59).
What are the key properties of 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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?
14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 908.50 g/mol, XLogP of 3.48, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2-chlorobenzoyl]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 156535326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).