2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C27H30FN5O3 — CID 54342667

IUPAC2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H30FN5O3/c1-27(2,29)26(35)31-22(13-17-15-30-21-6-4-3-5-19(17)21)25(34)33-11-9-16(10-12-33)24-20-8-7-18(28)14-23(20)36-32-24/h3-8,14-16,22,30H,9-13,29H2,1-2H3,(H,31,35)/t22-/m1/s1
InChIKeyUACCNJXKJIQZCX-JOCHJYFZSA-N
MW491.57 g/mol
LogP3.62
Rot. Bonds6

About 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 54342667) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID54342667
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H30FN5O3/c1-27(2,29)26(35)31-22(13-17-15-30-21-6-4-3-5-19(17)21)25(34)33-11-9-16(10-12-33)24-20-8-7-18(28)14-23(20)36-32-24/h3-8,14-16,22,30H,9-13,29H2,1-2H3,(H,31,35)/t22-/m1/s1
InChIKeyUACCNJXKJIQZCX-JOCHJYFZSA-N
XLogP3.62
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 54342667) is 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is UACCNJXKJIQZCX-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-27(2,29)26(35)31-22(13-17-15-30-21-6-4-3-5-19(17)21)25(34)33-11-9-16(10-12-33)24-20-8-7-18(28)14-23(20)36-32-24/h3-8,14-16,22,30H,9-13,29H2,1-2H3,(H,31,35)/t22-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 491.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 54342667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).