N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide

C30H38N6O5S — CID 76802605

IUPACN-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(NC(=O)C3CC(=O)N3)c2)cs1)C1CCCCC1
InChIInChI=1S/C30H38N6O5S/c1-17(31-2)27(39)35-25(18-8-4-3-5-9-18)30(41)36-13-7-12-23(36)29-34-22(16-42-29)26(38)19-10-6-11-20(14-19)32-28(40)21-15-24(37)33-21/h6,10-11,14,16-18,21,23,25,31H,3-5,7-9,12-13,15H2,1-2H3,(H,32,40)(H,33,37)(H,35,39)
InChIKeyKZBGIRBLXKDEBD-UHFFFAOYSA-N
MW594.74 g/mol
LogP2.54
Rot. Bonds10

About N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide

N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide (PubChem CID 76802605) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide
PubChem CID76802605
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC NameN-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(NC(=O)C3CC(=O)N3)c2)cs1)C1CCCCC1
InChIInChI=1S/C30H38N6O5S/c1-17(31-2)27(39)35-25(18-8-4-3-5-9-18)30(41)36-13-7-12-23(36)29-34-22(16-42-29)26(38)19-10-6-11-20(14-19)32-28(40)21-15-24(37)33-21/h6,10-11,14,16-18,21,23,25,31H,3-5,7-9,12-13,15H2,1-2H3,(H,32,40)(H,33,37)(H,35,39)
InChIKeyKZBGIRBLXKDEBD-UHFFFAOYSA-N
XLogP2.54
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide?
The IUPAC name of N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide (CID 76802605) is N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide?
The canonical SMILES for N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(NC(=O)C3CC(=O)N3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide?
The InChIKey is KZBGIRBLXKDEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-17(31-2)27(39)35-25(18-8-4-3-5-9-18)30(41)36-13-7-12-23(36)29-34-22(16-42-29)26(38)19-10-6-11-20(14-19)32-28(40)21-15-24(37)33-21/h6,10-11,14,16-18,21,23,25,31H,3-5,7-9,12-13,15H2,1-2H3,(H,32,40)(H,33,37)(H,35,39).
What are the key properties of N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide?
N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 76802605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).