(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide

C27H30ClFN4O3 — CID 23648360

IUPAC(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C27H30ClFN4O3/c1-16(15-33-23-11-10-19(29)13-18(23)14-24(33)34)30-26(35)22(12-17-6-3-2-4-7-17)32-27-31-21-9-5-8-20(28)25(21)36-27/h5,8-11,13,16-17,22H,2-4,6-7,12,14-15H2,1H3,(H,30,35)(H,31,32)/t16-,22-/m0/s1
InChIKeyDLQIZWCJJBWHIA-AOMKIAJQSA-N
MW513.01 g/mol
LogP5.47
Rot. Bonds8

About (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide (PubChem CID 23648360) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide
PubChem CID23648360
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C27H30ClFN4O3/c1-16(15-33-23-11-10-19(29)13-18(23)14-24(33)34)30-26(35)22(12-17-6-3-2-4-7-17)32-27-31-21-9-5-8-20(28)25(21)36-27/h5,8-11,13,16-17,22H,2-4,6-7,12,14-15H2,1H3,(H,30,35)(H,31,32)/t16-,22-/m0/s1
InChIKeyDLQIZWCJJBWHIA-AOMKIAJQSA-N
XLogP5.47
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide (CID 23648360) is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide is C[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1.
What is the InChIKey of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide?
The InChIKey is DLQIZWCJJBWHIA-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-16(15-33-23-11-10-19(29)13-18(23)14-24(33)34)30-26(35)22(12-17-6-3-2-4-7-17)32-27-31-21-9-5-8-20(28)25(21)36-27/h5,8-11,13,16-17,22H,2-4,6-7,12,14-15H2,1H3,(H,30,35)(H,31,32)/t16-,22-/m0/s1.
What are the key properties of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide?
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide has a molecular weight of 513.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2-oxo-3H-indol-1-yl)propan-2-yl]propanamide is sourced from PubChem (CID 23648360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).