(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

C32H40N4O5 — CID 123132922

IUPAC(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
InChIKeyVBXXQNRGFBZKES-NSOVKSMOSA-N
MW560.70 g/mol
LogP2.96
Rot. Bonds15

About (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 123132922) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID123132922
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC Name(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
InChIKeyVBXXQNRGFBZKES-NSOVKSMOSA-N
XLogP2.96
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide with MolForge

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Launch Full Analysis

Related Compounds

N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 123162957
(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
CID 118226606
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226695
benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886361
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
(2S)-2-amino-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 139397810
N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 123517121

Frequently Asked Questions

What is the IUPAC name of (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 123132922) is (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is VBXXQNRGFBZKES-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1.
What are the key properties of (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 560.70 g/mol, XLogP of 2.96, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 123132922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).