[4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

C25H30N4O6S — CID 139445192

IUPAC[4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCC1=NC(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)=CC1
InChIInChI=1S/C25H30N4O6S/c1-3-19-13-14-21(26-19)22(15-18-9-11-20(12-10-18)29-36(32,33)34)27-24(30)23(28-25(31)35-2)16-17-7-5-4-6-8-17/h4-12,14,22-23,29H,3,13,15-16H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)
InChIKeyWPZZMGXMVPTAFJ-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.03
Rot. Bonds11

About [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 139445192) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID139445192
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name[4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCC1=NC(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)=CC1
InChIInChI=1S/C25H30N4O6S/c1-3-19-13-14-21(26-19)22(15-18-9-11-20(12-10-18)29-36(32,33)34)27-24(30)23(28-25(31)35-2)16-17-7-5-4-6-8-17/h4-12,14,22-23,29H,3,13,15-16H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)
InChIKeyWPZZMGXMVPTAFJ-UHFFFAOYSA-N
XLogP3.03
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 175855369
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740
[4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 139445200
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
CID 57497741
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66767026
[4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 147414190
[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid
CID 70332785
sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide
CID 157214138
methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 145016228
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815433

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 139445192) is [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is CCC1=NC(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)=CC1.
What is the InChIKey of [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is WPZZMGXMVPTAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-3-19-13-14-21(26-19)22(15-18-9-11-20(12-10-18)29-36(32,33)34)27-24(30)23(28-25(31)35-2)16-17-7-5-4-6-8-17/h4-12,14,22-23,29H,3,13,15-16H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34).
What are the key properties of [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 514.60 g/mol, XLogP of 3.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-ethyl-3H-pyrrol-5-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 139445192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).