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

C29H36ClFN4O2 — CID 11353015

IUPAC(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C29H36ClFN4O2/c1-18(17-35-25-13-12-21(31)15-20(25)16-29(35,2)3)32-27(36)24(14-19-8-5-4-6-9-19)34-28-33-23-11-7-10-22(30)26(23)37-28/h7,10-13,15,18-19,24H,4-6,8-9,14,16-17H2,1-3H3,(H,32,36)(H,33,34)/t18-,24-/m0/s1
InChIKeyOTPYWGXRZMJVQO-UUOWRZLLSA-N
MW527.08 g/mol
LogP6.72
Rot. Bonds8

About (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,2-dimethyl-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-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide (PubChem CID 11353015) has the molecular formula C29H36ClFN4O2 and a molecular weight of 527.08 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,2-dimethyl-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-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide
PubChem CID11353015
Molecular FormulaC29H36ClFN4O2
Molecular Weight527.08 g/mol
Exact Mass526.25
IUPAC Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C29H36ClFN4O2/c1-18(17-35-25-13-12-21(31)15-20(25)16-29(35,2)3)32-27(36)24(14-19-8-5-4-6-9-19)34-28-33-23-11-7-10-22(30)26(23)37-28/h7,10-13,15,18-19,24H,4-6,8-9,14,16-17H2,1-3H3,(H,32,36)(H,33,34)/t18-,24-/m0/s1
InChIKeyOTPYWGXRZMJVQO-UUOWRZLLSA-N
XLogP6.72
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.08
LogP ≤ 56.72
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-2,2-dimethyl-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-2,2-dimethyl-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-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide (CID 11353015) is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,2-dimethyl-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-2,2-dimethyl-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-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide is C[C@@H](CN1c2ccc(F)cc2CC1(C)C)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-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide?
The InChIKey is OTPYWGXRZMJVQO-UUOWRZLLSA-N. The full InChI is InChI=1S/C29H36ClFN4O2/c1-18(17-35-25-13-12-21(31)15-20(25)16-29(35,2)3)32-27(36)24(14-19-8-5-4-6-9-19)34-28-33-23-11-7-10-22(30)26(23)37-28/h7,10-13,15,18-19,24H,4-6,8-9,14,16-17H2,1-3H3,(H,32,36)(H,33,34)/t18-,24-/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-2,2-dimethyl-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-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide has a molecular weight of 527.08 g/mol, XLogP of 6.72, 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-2,2-dimethyl-3H-indol-1-yl)propan-2-yl]propanamide is sourced from PubChem (CID 11353015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).