2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid

C16H24N4O3S — CID 133118325

IUPAC2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid
SMILESCCNc1nc(C)c(C(=O)N[C@@H]2CN(CC(=O)O)C[C@H]2C2CC2)s1
InChIInChI=1S/C16H24N4O3S/c1-3-17-16-18-9(2)14(24-16)15(23)19-12-7-20(8-13(21)22)6-11(12)10-4-5-10/h10-12H,3-8H2,1-2H3,(H,17,18)(H,19,23)(H,21,22)/t11-,12+/m0/s1
InChIKeySHJFDUHHPPROHU-NWDGAFQWSA-N
MW352.46 g/mol
LogP1.41
Rot. Bonds7

About 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid

2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid (PubChem CID 133118325) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid
PubChem CID133118325
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid
SMILESCCNc1nc(C)c(C(=O)N[C@@H]2CN(CC(=O)O)C[C@H]2C2CC2)s1
InChIInChI=1S/C16H24N4O3S/c1-3-17-16-18-9(2)14(24-16)15(23)19-12-7-20(8-13(21)22)6-11(12)10-4-5-10/h10-12H,3-8H2,1-2H3,(H,17,18)(H,19,23)(H,21,22)/t11-,12+/m0/s1
InChIKeySHJFDUHHPPROHU-NWDGAFQWSA-N
XLogP1.41
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(ethylamino)-4-methyl-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-1,3-thiazole-5-carboxamide
CID 118794593
2-(ethylamino)-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-5-carboxamide
CID 90648353
2-(ethylamino)-N-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 118792245
N-[(3S,4R)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]-3-methoxy-4-methylbenzamide
CID 133122454
N-cyclopentyl-2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 45495297
N-cyclohexyl-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 110386309
2-(ethylamino)-4-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3-thiazole-5-carboxamide
CID 131933167
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72856450
2-(ethylamino)-4-methyl-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 118762665
N-(2-hydroxycyclobutyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 126856470
2-amino-4-methyl-N-(2-propylcyclopropyl)-1,3-thiazole-5-carboxamide
CID 104872552
1-[(1S,4R,8S,9R)-11-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142041

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid (CID 133118325) is 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid is CCNc1nc(C)c(C(=O)N[C@@H]2CN(CC(=O)O)C[C@H]2C2CC2)s1.
What is the InChIKey of 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid?
The InChIKey is SHJFDUHHPPROHU-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-3-17-16-18-9(2)14(24-16)15(23)19-12-7-20(8-13(21)22)6-11(12)10-4-5-10/h10-12H,3-8H2,1-2H3,(H,17,18)(H,19,23)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid?
2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-cyclopropyl-4-[[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 133118325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).