(2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide

C29H36FN5O6 — CID 162651511

IUPAC(2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide
SMILESCOC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)c2ccccc12
InChIInChI=1S/C29H36FN5O6/c1-17-14-23(35-41-17)28(39)32-22(12-13-25(36)34-29(2,3)4)27(38)33-24(16-40-5)26(37)31-15-18-10-11-21(30)20-9-7-6-8-19(18)20/h6-11,14,22,24H,12-13,15-16H2,1-5H3,(H,31,37)(H,32,39)(H,33,38)(H,34,36)/t22-,24-/m0/s1
InChIKeyBCBLLMNLVAOHQW-UPVQGACJSA-N
MW569.63 g/mol
LogP2.52
Rot. Bonds12

About (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide

(2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide (PubChem CID 162651511) has the molecular formula C29H36FN5O6 and a molecular weight of 569.63 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide
PubChem CID162651511
Molecular FormulaC29H36FN5O6
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC Name(2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide
SMILESCOC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)c2ccccc12
InChIInChI=1S/C29H36FN5O6/c1-17-14-23(35-41-17)28(39)32-22(12-13-25(36)34-29(2,3)4)27(38)33-24(16-40-5)26(37)31-15-18-10-11-21(30)20-9-7-6-8-19(18)20/h6-11,14,22,24H,12-13,15-16H2,1-5H3,(H,31,37)(H,32,39)(H,33,38)(H,34,36)/t22-,24-/m0/s1
InChIKeyBCBLLMNLVAOHQW-UPVQGACJSA-N
XLogP2.52
TPSA151.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide (CID 162651511) is (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide is COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)c2ccccc12.
What is the InChIKey of (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide?
The InChIKey is BCBLLMNLVAOHQW-UPVQGACJSA-N. The full InChI is InChI=1S/C29H36FN5O6/c1-17-14-23(35-41-17)28(39)32-22(12-13-25(36)34-29(2,3)4)27(38)33-24(16-40-5)26(37)31-15-18-10-11-21(30)20-9-7-6-8-19(18)20/h6-11,14,22,24H,12-13,15-16H2,1-5H3,(H,31,37)(H,32,39)(H,33,38)(H,34,36)/t22-,24-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide?
(2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide has a molecular weight of 569.63 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[(2S)-1-[(4-fluoronaphthalen-1-yl)methylamino]-3-methoxy-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanediamide is sourced from PubChem (CID 162651511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).