(3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid

C28H32ClFN4O4 — CID 11376188

IUPAC(3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESO=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C28H32ClFN4O4/c29-19-6-8-22-25(14-19)38-28(32-22)33-23(12-17-4-2-1-3-5-17)27(37)31-21(15-26(35)36)16-34-11-10-18-13-20(30)7-9-24(18)34/h6-9,13-14,17,21,23H,1-5,10-12,15-16H2,(H,31,37)(H,32,33)(H,35,36)/t21-,23-/m0/s1
InChIKeyICWNTBUEKRQPME-GMAHTHKFSA-N
MW543.04 g/mol
LogP5.39
Rot. Bonds10

About (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid

(3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (PubChem CID 11376188) has the molecular formula C28H32ClFN4O4 and a molecular weight of 543.04 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
PubChem CID11376188
Molecular FormulaC28H32ClFN4O4
Molecular Weight543.04 g/mol
Exact Mass542.21
IUPAC Name(3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESO=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C28H32ClFN4O4/c29-19-6-8-22-25(14-19)38-28(32-22)33-23(12-17-4-2-1-3-5-17)27(37)31-21(15-26(35)36)16-34-11-10-18-13-20(30)7-9-24(18)34/h6-9,13-14,17,21,23H,1-5,10-12,15-16H2,(H,31,37)(H,32,33)(H,35,36)/t21-,23-/m0/s1
InChIKeyICWNTBUEKRQPME-GMAHTHKFSA-N
XLogP5.39
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (CID 11376188) is (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is O=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1.
What is the InChIKey of (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The InChIKey is ICWNTBUEKRQPME-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H32ClFN4O4/c29-19-6-8-22-25(14-19)38-28(32-22)33-23(12-17-4-2-1-3-5-17)27(37)31-21(15-26(35)36)16-34-11-10-18-13-20(30)7-9-24(18)34/h6-9,13-14,17,21,23H,1-5,10-12,15-16H2,(H,31,37)(H,32,33)(H,35,36)/t21-,23-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
(3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid has a molecular weight of 543.04 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is sourced from PubChem (CID 11376188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).