[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid

C28H33N7O7S — CID 87759902

IUPAC[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)c(C(=O)NCCC(=O)N(C)Cc2ccccc2)s1
InChIInChI=1S/C28H33N7O7S/c1-17(36)30-26-32-21(13-10-18-8-11-20(12-9-18)31-25(33-27(39)40)34-28(41)42)23(43-26)24(38)29-15-14-22(37)35(2)16-19-6-4-3-5-7-19/h3-9,11-12,25,31,33-34H,10,13-16H2,1-2H3,(H,29,38)(H,39,40)(H,41,42)(H,30,32,36)
InChIKeyDVPXJXAHOSYBDV-UHFFFAOYSA-N
MW611.68 g/mol
LogP2.90
Rot. Bonds14

About [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid

[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid (PubChem CID 87759902) has the molecular formula C28H33N7O7S and a molecular weight of 611.68 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

Compound Name[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
PubChem CID87759902
Molecular FormulaC28H33N7O7S
Molecular Weight611.68 g/mol
Exact Mass611.22
IUPAC Name[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)c(C(=O)NCCC(=O)N(C)Cc2ccccc2)s1
InChIInChI=1S/C28H33N7O7S/c1-17(36)30-26-32-21(13-10-18-8-11-20(12-9-18)31-25(33-27(39)40)34-28(41)42)23(43-26)24(38)29-15-14-22(37)35(2)16-19-6-4-3-5-7-19/h3-9,11-12,25,31,33-34H,10,13-16H2,1-2H3,(H,29,38)(H,39,40)(H,41,42)(H,30,32,36)
InChIKeyDVPXJXAHOSYBDV-UHFFFAOYSA-N
XLogP2.90
TPSA202.09 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 52.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?
The IUPAC name of [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid (CID 87759902) is [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid.
What is the SMILES notation for [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?
The canonical SMILES for [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)c(C(=O)NCCC(=O)N(C)Cc2ccccc2)s1.
What is the InChIKey of [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?
The InChIKey is DVPXJXAHOSYBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O7S/c1-17(36)30-26-32-21(13-10-18-8-11-20(12-9-18)31-25(33-27(39)40)34-28(41)42)23(43-26)24(38)29-15-14-22(37)35(2)16-19-6-4-3-5-7-19/h3-9,11-12,25,31,33-34H,10,13-16H2,1-2H3,(H,29,38)(H,39,40)(H,41,42)(H,30,32,36).
What are the key properties of [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?
[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid has a molecular weight of 611.68 g/mol, XLogP of 2.90, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 87759902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).