[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate

C20H27N3O5 — CID 139578370

IUPAC[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
SMILESCC(C)C[C@H](OC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C20H27N3O5/c1-12(2)10-16(28-20(21)27)18(25)23-15(11-13-6-4-3-5-7-13)17(24)19(26)22-14-8-9-14/h3-7,12,14-16H,8-11H2,1-2H3,(H2,21,27)(H,22,26)(H,23,25)/t15-,16-/m0/s1
InChIKeyBAZSLZDCVJQTBV-HOTGVXAUSA-N
MW389.45 g/mol
LogP1.07
Rot. Bonds10

About [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate

[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate (PubChem CID 139578370) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
PubChem CID139578370
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
SMILESCC(C)C[C@H](OC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C20H27N3O5/c1-12(2)10-16(28-20(21)27)18(25)23-15(11-13-6-4-3-5-7-13)17(24)19(26)22-14-8-9-14/h3-7,12,14-16H,8-11H2,1-2H3,(H2,21,27)(H,22,26)(H,23,25)/t15-,16-/m0/s1
InChIKeyBAZSLZDCVJQTBV-HOTGVXAUSA-N
XLogP1.07
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 139578357
methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 56836851
(2S)-N-cyclopropyl-2-[[(2R)-2-methylsulfanylpropanoyl]amino]-3-phenylpropanamide
CID 95291680
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938566
2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 69028175
[1-[[1-[[4-methyl-1-[[1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-3-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175153832
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 88920717
methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24901430
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
[(3S)-3-[[(2S)-2-carbamoyloxy-4-methylpentanoyl]amino]-1-(ethylamino)-1-oxo-4-phenylbutan-2-yl] 2-methoxyprop-2-enoate
CID 174764745
methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24906121

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate (CID 139578370) is [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate is CC(C)C[C@H](OC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate?
The InChIKey is BAZSLZDCVJQTBV-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12(2)10-16(28-20(21)27)18(25)23-15(11-13-6-4-3-5-7-13)17(24)19(26)22-14-8-9-14/h3-7,12,14-16H,8-11H2,1-2H3,(H2,21,27)(H,22,26)(H,23,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate?
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate has a molecular weight of 389.45 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate is sourced from PubChem (CID 139578370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).