(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

C27H33N5O6 — CID 129071859

IUPAC(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)no1
InChIInChI=1S/C27H33N5O6/c1-16-13-22(31-37-16)26(36)30-21(14-23(33)32-38-27(3,4)5)25(35)29-17(2)24(34)28-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,17,21H,14-15H2,1-5H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t17-,21-/m0/s1
InChIKeyCQHYJYUKFXYOJB-UWJYYQICSA-N
MW523.59 g/mol
LogP2.29
Rot. Bonds10

About (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (PubChem CID 129071859) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
PubChem CID129071859
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC Name(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)no1
InChIInChI=1S/C27H33N5O6/c1-16-13-22(31-37-16)26(36)30-21(14-23(33)32-38-27(3,4)5)25(35)29-17(2)24(34)28-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,17,21H,14-15H2,1-5H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t17-,21-/m0/s1
InChIKeyCQHYJYUKFXYOJB-UWJYYQICSA-N
XLogP2.29
TPSA151.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (CID 129071859) is (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is Cc1cc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)no1.
What is the InChIKey of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The InChIKey is CQHYJYUKFXYOJB-UWJYYQICSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-16-13-22(31-37-16)26(36)30-21(14-23(33)32-38-27(3,4)5)25(35)29-17(2)24(34)28-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,17,21H,14-15H2,1-5H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t17-,21-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide has a molecular weight of 523.59 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 129071859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).