1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

C49H63N9O4S2 — CID 91104001

IUPAC1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(Nc1nccs1)C(=O)N1CCCC1COCNc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(Nc3nccs3)C(C)(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C49H63N9O4S2/c1-48(2,3)41(54-46-50-24-28-63-46)44(60)57-26-10-14-39(57)32-62-33-52-36-20-16-34(17-21-36)30-56(38-12-8-7-9-13-38)31-35-18-22-37(23-19-35)53-43(59)40-15-11-27-58(40)45(61)42(49(4,5)6)55-47-51-25-29-64-47/h7-9,12-13,16-25,28-29,39-42,52H,10-11,14-15,26-27,30-33H2,1-6H3,(H,50,54)(H,51,55)(H,53,59)
InChIKeyWTGOQCYTKXHHDK-UHFFFAOYSA-N
MW906.24 g/mol
LogP9.17
Rot. Bonds18

About 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 91104001) has the molecular formula C49H63N9O4S2 and a molecular weight of 906.24 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID91104001
Molecular FormulaC49H63N9O4S2
Molecular Weight906.24 g/mol
Exact Mass905.44
IUPAC Name1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(Nc1nccs1)C(=O)N1CCCC1COCNc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(Nc3nccs3)C(C)(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C49H63N9O4S2/c1-48(2,3)41(54-46-50-24-28-63-46)44(60)57-26-10-14-39(57)32-62-33-52-36-20-16-34(17-21-36)30-56(38-12-8-7-9-13-38)31-35-18-22-37(23-19-35)53-43(59)40-15-11-27-58(40)45(61)42(49(4,5)6)55-47-51-25-29-64-47/h7-9,12-13,16-25,28-29,39-42,52H,10-11,14-15,26-27,30-33H2,1-6H3,(H,50,54)(H,51,55)(H,53,59)
InChIKeyWTGOQCYTKXHHDK-UHFFFAOYSA-N
XLogP9.17
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.24
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 91104001) is 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is CC(C)(C)C(Nc1nccs1)C(=O)N1CCCC1COCNc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(Nc3nccs3)C(C)(C)C)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WTGOQCYTKXHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N9O4S2/c1-48(2,3)41(54-46-50-24-28-63-46)44(60)57-26-10-14-39(57)32-62-33-52-36-20-16-34(17-21-36)30-56(38-12-8-7-9-13-38)31-35-18-22-37(23-19-35)53-43(59)40-15-11-27-58(40)45(61)42(49(4,5)6)55-47-51-25-29-64-47/h7-9,12-13,16-25,28-29,39-42,52H,10-11,14-15,26-27,30-33H2,1-6H3,(H,50,54)(H,51,55)(H,53,59).
What are the key properties of 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 906.24 g/mol, XLogP of 9.17, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]-N-[4-[[N-[[4-[[1-[3,3-dimethyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]methoxymethylamino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91104001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).