(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

C26H30N4O6S — CID 129094803

IUPAC(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCOC[C@H](NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C26H30N4O6S/c1-17-10-12-20(13-11-17)37(34,35)30-22(14-24(27)31)26(33)29-23(16-36-2)25(32)28-15-19-8-5-7-18-6-3-4-9-21(18)19/h3-13,22-23,30H,14-16H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)/t22-,23-/m0/s1
InChIKeyUETQNJFDWBUVND-GOTSBHOMSA-N
MW526.62 g/mol
LogP1.12
Rot. Bonds12

About (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 129094803) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID129094803
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCOC[C@H](NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C26H30N4O6S/c1-17-10-12-20(13-11-17)37(34,35)30-22(14-24(27)31)26(33)29-23(16-36-2)25(32)28-15-19-8-5-7-18-6-3-4-9-21(18)19/h3-13,22-23,30H,14-16H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)/t22-,23-/m0/s1
InChIKeyUETQNJFDWBUVND-GOTSBHOMSA-N
XLogP1.12
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 139397810
tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate
CID 140782387
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226695
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide
CID 118899194
(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 118899165
N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 123162957
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 123132922
(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide
CID 162657894
acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 129094803) is (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is COC[C@H](NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is UETQNJFDWBUVND-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-17-10-12-20(13-11-17)37(34,35)30-22(14-24(27)31)26(33)29-23(16-36-2)25(32)28-15-19-8-5-7-18-6-3-4-9-21(18)19/h3-13,22-23,30H,14-16H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 526.62 g/mol, XLogP of 1.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 129094803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).