(2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid

C26H32N4O4S — CID 66770035

IUPAC(2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid
SMILESCC(C)(C[C@H](NCc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O)C1CCCC1
InChIInChI=1S/C26H32N4O4S/c1-26(2,18-5-3-4-6-18)14-21(24(32)33)29-15-17-9-7-16(8-10-17)11-12-19-13-20(22(27)31)23(35-19)30-25(28)34/h7-10,13,18,21,29H,3-6,14-15H2,1-2H3,(H2,27,31)(H,32,33)(H3,28,30,34)/t21-/m0/s1
InChIKeyDCXYJVYCRLHAJN-NRFANRHFSA-N
MW496.63 g/mol
LogP3.89
Rot. Bonds9

About (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid

(2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid (PubChem CID 66770035) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid
PubChem CID66770035
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid
SMILESCC(C)(C[C@H](NCc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O)C1CCCC1
InChIInChI=1S/C26H32N4O4S/c1-26(2,18-5-3-4-6-18)14-21(24(32)33)29-15-17-9-7-16(8-10-17)11-12-19-13-20(22(27)31)23(35-19)30-25(28)34/h7-10,13,18,21,29H,3-6,14-15H2,1-2H3,(H2,27,31)(H,32,33)(H3,28,30,34)/t21-/m0/s1
InChIKeyDCXYJVYCRLHAJN-NRFANRHFSA-N
XLogP3.89
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid
CID 66770036
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid
CID 91367020
2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid
CID 66770270
(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
CID 59273159
2-(carbamoylamino)-5-(2-cyclopropylethynyl)thiophene-3-carboxamide
CID 25137997
cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate
CID 24946973
cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate
CID 67370415
2-(carbamoylamino)-5-[4-[(cyclopropylamino)methyl]phenyl]thiophene-3-carboxamide
CID 68715173
2-(carbamoylamino)-5-[4-(methylaminomethyl)phenyl]thiophene-3-carboxamide
CID 44560752
cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59243601
methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate
CID 25138006
(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
CID 67370582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid (CID 66770035) is (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid is CC(C)(C[C@H](NCc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?
The InChIKey is DCXYJVYCRLHAJN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-26(2,18-5-3-4-6-18)14-21(24(32)33)29-15-17-9-7-16(8-10-17)11-12-19-13-20(22(27)31)23(35-19)30-25(28)34/h7-10,13,18,21,29H,3-6,14-15H2,1-2H3,(H2,27,31)(H,32,33)(H3,28,30,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid?
(2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid has a molecular weight of 496.63 g/mol, XLogP of 3.89, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid is sourced from PubChem (CID 66770035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).