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

C28H35N5O6 — CID 118234447

IUPAC(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H35N5O6/c1-17-13-22(33-39-17)27(37)30-21(14-24(34)32-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,32,34)/t21-,23-/m0/s1
InChIKeyMPQHJMLLZWUXPV-GMAHTHKFSA-N
MW537.62 g/mol
LogP1.99
Rot. Bonds11

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

(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide (PubChem CID 118234447) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
PubChem CID118234447
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H35N5O6/c1-17-13-22(33-39-17)27(37)30-21(14-24(34)32-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,32,34)/t21-,23-/m0/s1
InChIKeyMPQHJMLLZWUXPV-GMAHTHKFSA-N
XLogP1.99
TPSA151.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide (CID 118234447) is (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide is COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?
The InChIKey is MPQHJMLLZWUXPV-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-17-13-22(33-39-17)27(37)30-21(14-24(34)32-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,32,34)/t21-,23-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?
(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide has a molecular weight of 537.62 g/mol, XLogP of 1.99, 11 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)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide is sourced from PubChem (CID 118234447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).