[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid

C33H40N4O5 — CID 18394424

IUPAC[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C1CCC(NC(=O)O)CC1
InChIInChI=1S/C33H40N4O5/c1-34-30(38)28(20-22-9-5-4-6-10-22)36(2)32(40)29(21-23-13-14-24-11-7-8-12-26(24)19-23)37(3)31(39)25-15-17-27(18-16-25)35-33(41)42/h4-14,19,25,27-29,35H,15-18,20-21H2,1-3H3,(H,34,38)(H,41,42)/t25?,27?,28-,29-/m1/s1
InChIKeyONPPASAQRYNYTP-OWDLLKSNSA-N
MW572.71 g/mol
LogP3.85
Rot. Bonds10

About [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid

[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid (PubChem CID 18394424) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid
PubChem CID18394424
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C1CCC(NC(=O)O)CC1
InChIInChI=1S/C33H40N4O5/c1-34-30(38)28(20-22-9-5-4-6-10-22)36(2)32(40)29(21-23-13-14-24-11-7-8-12-26(24)19-23)37(3)31(39)25-15-17-27(18-16-25)35-33(41)42/h4-14,19,25,27-29,35H,15-18,20-21H2,1-3H3,(H,34,38)(H,41,42)/t25?,27?,28-,29-/m1/s1
InChIKeyONPPASAQRYNYTP-OWDLLKSNSA-N
XLogP3.85
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22326951
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-(2-piperidin-2-ylacetyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037471
2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 70307000
4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide
CID 123152493
4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide
CID 54241728
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037465
N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-(phosphanylamino)hex-2-enamide
CID 90767096
N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22327165
(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 20681005
2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 67724345
5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 54450566
tert-butyl 2-[1-methoxy-2-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 54023572

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid (CID 18394424) is [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C1CCC(NC(=O)O)CC1.
What is the InChIKey of [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid?
The InChIKey is ONPPASAQRYNYTP-OWDLLKSNSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-34-30(38)28(20-22-9-5-4-6-10-22)36(2)32(40)29(21-23-13-14-24-11-7-8-12-26(24)19-23)37(3)31(39)25-15-17-27(18-16-25)35-33(41)42/h4-14,19,25,27-29,35H,15-18,20-21H2,1-3H3,(H,34,38)(H,41,42)/t25?,27?,28-,29-/m1/s1.
What are the key properties of [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid?
[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid has a molecular weight of 572.71 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 18394424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).