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

C28H33FN4O4 — CID 11466327

IUPAC(3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-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)Nc1nc2ccccc2o1
InChIInChI=1S/C28H33FN4O4/c29-20-10-11-24-19(15-20)12-13-33(24)17-21(16-26(34)35)30-27(36)23(14-18-6-2-1-3-7-18)32-28-31-22-8-4-5-9-25(22)37-28/h4-5,8-11,15,18,21,23H,1-3,6-7,12-14,16-17H2,(H,30,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1
InChIKeyPLORMMYDFRWDDE-GMAHTHKFSA-N
MW508.59 g/mol
LogP4.74
Rot. Bonds10

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

(3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (PubChem CID 11466327) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
PubChem CID11466327
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name(3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-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)Nc1nc2ccccc2o1
InChIInChI=1S/C28H33FN4O4/c29-20-10-11-24-19(15-20)12-13-33(24)17-21(16-26(34)35)30-27(36)23(14-18-6-2-1-3-7-18)32-28-31-22-8-4-5-9-25(22)37-28/h4-5,8-11,15,18,21,23H,1-3,6-7,12-14,16-17H2,(H,30,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1
InChIKeyPLORMMYDFRWDDE-GMAHTHKFSA-N
XLogP4.74
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (CID 11466327) is (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-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)Nc1nc2ccccc2o1.
What is the InChIKey of (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The InChIKey is PLORMMYDFRWDDE-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H33FN4O4/c29-20-10-11-24-19(15-20)12-13-33(24)17-21(16-26(34)35)30-27(36)23(14-18-6-2-1-3-7-18)32-28-31-22-8-4-5-9-25(22)37-28/h4-5,8-11,15,18,21,23H,1-3,6-7,12-14,16-17H2,(H,30,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
(3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid has a molecular weight of 508.59 g/mol, XLogP of 4.74, 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-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is sourced from PubChem (CID 11466327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).