(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C32H35F3N4O4S — CID 118894860

IUPAC(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(C3=CCC(C(F)(F)F)CC3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C32H35F3N4O4S/c1-18(30(42)43)38-28(40)24(39-29(41)25-13-14-26(44-25)31(2,3)4)15-19-5-7-21(8-6-19)27-36-16-22(17-37-27)20-9-11-23(12-10-20)32(33,34)35/h5-9,13-14,16-18,23-24H,10-12,15H2,1-4H3,(H,38,40)(H,39,41)(H,42,43)/t18-,23?,24+/m1/s1
InChIKeyRBMCYBFPOKTOAS-VRMQIKBVSA-N
MW628.72 g/mol
LogP6.18
Rot. Bonds9

About (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 118894860) has the molecular formula C32H35F3N4O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
PubChem CID118894860
Molecular FormulaC32H35F3N4O4S
Molecular Weight628.72 g/mol
Exact Mass628.23
IUPAC Name(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(C3=CCC(C(F)(F)F)CC3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C32H35F3N4O4S/c1-18(30(42)43)38-28(40)24(39-29(41)25-13-14-26(44-25)31(2,3)4)15-19-5-7-21(8-6-19)27-36-16-22(17-37-27)20-9-11-23(12-10-20)32(33,34)35/h5-9,13-14,16-18,23-24H,10-12,15H2,1-4H3,(H,38,40)(H,39,41)(H,42,43)/t18-,23?,24+/m1/s1
InChIKeyRBMCYBFPOKTOAS-VRMQIKBVSA-N
XLogP6.18
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 118894860) is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(C3=CCC(C(F)(F)F)CC3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The InChIKey is RBMCYBFPOKTOAS-VRMQIKBVSA-N. The full InChI is InChI=1S/C32H35F3N4O4S/c1-18(30(42)43)38-28(40)24(39-29(41)25-13-14-26(44-25)31(2,3)4)15-19-5-7-21(8-6-19)27-36-16-22(17-37-27)20-9-11-23(12-10-20)32(33,34)35/h5-9,13-14,16-18,23-24H,10-12,15H2,1-4H3,(H,38,40)(H,39,41)(H,42,43)/t18-,23?,24+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 628.72 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 118894860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).