19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide

C50H54ClN9O8 — CID 123930372

IUPAC19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide
SMILESCC1NC(=O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc3c(c2)-c2cc(ccc2C(C)CO3)CC(C(=O)NC(C)C(=O)C(=O)Nc2cn[nH]c2)NC1=O
InChIInChI=1S/C50H54ClN9O8/c1-27-26-68-42-19-15-34-23-39(42)38-21-30(8-18-37(27)38)22-41(47(64)55-28(2)44(61)49(66)57-36-24-53-54-25-36)59-45(62)29(3)56-48(65)43(34)60(4)50(67)40(7-5-6-20-52)58-46(63)33-11-9-31(10-12-33)32-13-16-35(51)17-14-32/h8-19,21,23-25,27-29,40-41,43H,5-7,20,22,26,52H2,1-4H3,(H,53,54)(H,55,64)(H,56,65)(H,57,66)(H,58,63)(H,59,62)
InChIKeyOSALJVAUOPVHPT-UHFFFAOYSA-N
MW944.49 g/mol
LogP4.58
Rot. Bonds14

About 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide

19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide (PubChem CID 123930372) has the molecular formula C50H54ClN9O8 and a molecular weight of 944.49 g/mol. Its IUPAC name is 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide.

Molecular Properties

Compound Name19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide
PubChem CID123930372
Molecular FormulaC50H54ClN9O8
Molecular Weight944.49 g/mol
Exact Mass943.38
IUPAC Name19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide
SMILESCC1NC(=O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc3c(c2)-c2cc(ccc2C(C)CO3)CC(C(=O)NC(C)C(=O)C(=O)Nc2cn[nH]c2)NC1=O
InChIInChI=1S/C50H54ClN9O8/c1-27-26-68-42-19-15-34-23-39(42)38-21-30(8-18-37(27)38)22-41(47(64)55-28(2)44(61)49(66)57-36-24-53-54-25-36)59-45(62)29(3)56-48(65)43(34)60(4)50(67)40(7-5-6-20-52)58-46(63)33-11-9-31(10-12-33)32-13-16-35(51)17-14-32/h8-19,21,23-25,27-29,40-41,43H,5-7,20,22,26,52H2,1-4H3,(H,53,54)(H,55,64)(H,56,65)(H,57,66)(H,58,63)(H,59,62)
InChIKeyOSALJVAUOPVHPT-UHFFFAOYSA-N
XLogP4.58
TPSA246.81 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.49
LogP ≤ 54.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide?
The IUPAC name of 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide (CID 123930372) is 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide.
What is the SMILES notation for 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide?
The canonical SMILES for 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide is CC1NC(=O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc3c(c2)-c2cc(ccc2C(C)CO3)CC(C(=O)NC(C)C(=O)C(=O)Nc2cn[nH]c2)NC1=O.
What is the InChIKey of 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide?
The InChIKey is OSALJVAUOPVHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54ClN9O8/c1-27-26-68-42-19-15-34-23-39(42)38-21-30(8-18-37(27)38)22-41(47(64)55-28(2)44(61)49(66)57-36-24-53-54-25-36)59-45(62)29(3)56-48(65)43(34)60(4)50(67)40(7-5-6-20-52)58-46(63)33-11-9-31(10-12-33)32-13-16-35(51)17-14-32/h8-19,21,23-25,27-29,40-41,43H,5-7,20,22,26,52H2,1-4H3,(H,53,54)(H,55,64)(H,56,65)(H,57,66)(H,58,63)(H,59,62).
What are the key properties of 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide?
19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide has a molecular weight of 944.49 g/mol, XLogP of 4.58, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[3,4-dioxo-4-(1H-pyrazol-4-ylamino)butan-2-yl]-7,16-dimethyl-15,18-dioxo-5-oxa-14,17-diazatetracyclo[9.8.4.04,21.08,22]tricosa-1(20),2,4(21),8(22),9,11(23)-hexaene-13-carboxamide is sourced from PubChem (CID 123930372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).