(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid

C25H22N4O4S — CID 59273110

IUPAC(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid
SMILESNC(=O)Nc1sc(-c2ccc(CN[C@H](C(=O)O)c3ccc4ccccc4c3)cc2)cc1C(N)=O
InChIInChI=1S/C25H22N4O4S/c26-22(30)19-12-20(34-23(19)29-25(27)33)16-7-5-14(6-8-16)13-28-21(24(31)32)18-10-9-15-3-1-2-4-17(15)11-18/h1-12,21,28H,13H2,(H2,26,30)(H,31,32)(H3,27,29,33)/t21-/m0/s1
InChIKeyUIQCLCXAFNCULB-NRFANRHFSA-N
MW474.54 g/mol
LogP4.07
Rot. Bonds8

About (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid

(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid (PubChem CID 59273110) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid
PubChem CID59273110
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid
SMILESNC(=O)Nc1sc(-c2ccc(CN[C@H](C(=O)O)c3ccc4ccccc4c3)cc2)cc1C(N)=O
InChIInChI=1S/C25H22N4O4S/c26-22(30)19-12-20(34-23(19)29-25(27)33)16-7-5-14(6-8-16)13-28-21(24(31)32)18-10-9-15-3-1-2-4-17(15)11-18/h1-12,21,28H,13H2,(H2,26,30)(H,31,32)(H3,27,29,33)/t21-/m0/s1
InChIKeyUIQCLCXAFNCULB-NRFANRHFSA-N
XLogP4.07
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
CID 59273159
(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid
CID 67372536
2-(carbamoylamino)-5-[4-(methylaminomethyl)phenyl]thiophene-3-carboxamide
CID 44560752
2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide
CID 174577956
2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
CID 68711421
2-(carbamoylamino)-5-naphthalen-1-ylthiophene-3-carboxamide
CID 67119830
5-phenyl-2-[(2-sulfanylacetyl)amino]thiophene-3-carboxamide
CID 87897926
2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid
CID 66770270
5-(2-benzofuran-1-yl)-2-(carbamoylamino)thiophene-3-carboxamide
CID 69354631
(2S)-2-[[4-(aminomethyl)phenyl]methylamino]-2-phenylacetic acid
CID 68782379
2-naphthalen-2-yl-2-(propylamino)acetic acid
CID 43754123
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxamide
CID 16857900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid?
The IUPAC name of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid (CID 59273110) is (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid.
What is the SMILES notation for (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid?
The canonical SMILES for (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid is NC(=O)Nc1sc(-c2ccc(CN[C@H](C(=O)O)c3ccc4ccccc4c3)cc2)cc1C(N)=O.
What is the InChIKey of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid?
The InChIKey is UIQCLCXAFNCULB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N4O4S/c26-22(30)19-12-20(34-23(19)29-25(27)33)16-7-5-14(6-8-16)13-28-21(24(31)32)18-10-9-15-3-1-2-4-17(15)11-18/h1-12,21,28H,13H2,(H2,26,30)(H,31,32)(H3,27,29,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid?
(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid has a molecular weight of 474.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-2-naphthalen-2-ylacetic acid is sourced from PubChem (CID 59273110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).