(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

C27H33N5O5S — CID 129071862

IUPAC(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
SMILESCc1nc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)cs1
InChIInChI=1S/C27H33N5O5S/c1-16(24(34)28-14-19-11-8-10-18-9-6-7-12-20(18)19)29-25(35)21(13-23(33)32-37-27(3,4)5)31-26(36)22-15-38-17(2)30-22/h6-12,15-16,21H,13-14H2,1-5H3,(H,28,34)(H,29,35)(H,31,36)(H,32,33)/t16-,21-/m0/s1
InChIKeyLZJXWINHMJGKOE-KKSFZXQISA-N
MW539.66 g/mol
LogP2.76
Rot. Bonds10

About (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (PubChem CID 129071862) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
PubChem CID129071862
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
SMILESCc1nc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)cs1
InChIInChI=1S/C27H33N5O5S/c1-16(24(34)28-14-19-11-8-10-18-9-6-7-12-20(18)19)29-25(35)21(13-23(33)32-37-27(3,4)5)31-26(36)22-15-38-17(2)30-22/h6-12,15-16,21H,13-14H2,1-5H3,(H,28,34)(H,29,35)(H,31,36)(H,32,33)/t16-,21-/m0/s1
InChIKeyLZJXWINHMJGKOE-KKSFZXQISA-N
XLogP2.76
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 52.76
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)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (CID 129071862) is (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is Cc1nc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)cs1.
What is the InChIKey of (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The InChIKey is LZJXWINHMJGKOE-KKSFZXQISA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-16(24(34)28-14-19-11-8-10-18-9-6-7-12-20(18)19)29-25(35)21(13-23(33)32-37-27(3,4)5)31-26(36)22-15-38-17(2)30-22/h6-12,15-16,21H,13-14H2,1-5H3,(H,28,34)(H,29,35)(H,31,36)(H,32,33)/t16-,21-/m0/s1.
What are the key properties of (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide has a molecular weight of 539.66 g/mol, XLogP of 2.76, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 129071862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).