N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C28H33ClF3N5O4 — CID 16722758

IUPACN-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C28H33ClF3N5O4/c1-16(28(30,31)32)41-23-10-9-19(12-21(23)29)25(39)35-20(14-34-24(38)13-33)11-17-5-7-18(8-6-17)22-15-37(4)26(36-22)27(2,3)40/h5-10,12,15-16,20,40H,11,13-14,33H2,1-4H3,(H,34,38)(H,35,39)/t16-,20+/m1/s1
InChIKeyLQKRQNMMPHGMNC-UZLBHIALSA-N
MW596.05 g/mol
LogP3.71
Rot. Bonds11

About N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 16722758) has the molecular formula C28H33ClF3N5O4 and a molecular weight of 596.05 g/mol. Its IUPAC name is N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID16722758
Molecular FormulaC28H33ClF3N5O4
Molecular Weight596.05 g/mol
Exact Mass595.22
IUPAC NameN-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C28H33ClF3N5O4/c1-16(28(30,31)32)41-23-10-9-19(12-21(23)29)25(39)35-20(14-34-24(38)13-33)11-17-5-7-18(8-6-17)22-15-37(4)26(36-22)27(2,3)40/h5-10,12,15-16,20,40H,11,13-14,33H2,1-4H3,(H,34,38)(H,35,39)/t16-,20+/m1/s1
InChIKeyLQKRQNMMPHGMNC-UZLBHIALSA-N
XLogP3.71
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.05
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 16722758) is N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is LQKRQNMMPHGMNC-UZLBHIALSA-N. The full InChI is InChI=1S/C28H33ClF3N5O4/c1-16(28(30,31)32)41-23-10-9-19(12-21(23)29)25(39)35-20(14-34-24(38)13-33)11-17-5-7-18(8-6-17)22-15-37(4)26(36-22)27(2,3)40/h5-10,12,15-16,20,40H,11,13-14,33H2,1-4H3,(H,34,38)(H,35,39)/t16-,20+/m1/s1.
What are the key properties of N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 596.05 g/mol, XLogP of 3.71, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-aminoacetyl)amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 16722758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).