[(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid

C25H38N6O6 — CID 138470866

IUPAC[(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)O)C(=O)C(=O)N1CC(C(=O)NCc2n[nH]c3c2CCC3)C1
InChIInChI=1S/C25H38N6O6/c1-5-14(4)20(28-23(34)18(9-13(2)3)27-25(36)37)21(32)24(35)31-11-15(12-31)22(33)26-10-19-16-7-6-8-17(16)29-30-19/h13-15,18,20,27H,5-12H2,1-4H3,(H,26,33)(H,28,34)(H,29,30)(H,36,37)/t14-,18-,20?/m0/s1
InChIKeyDAFHCCLSRFNVCZ-KEXXGOCASA-N
MW518.62 g/mol
LogP0.76
Rot. Bonds12

About [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid

[(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 138470866) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid
PubChem CID138470866
Molecular FormulaC25H38N6O6
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name[(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)O)C(=O)C(=O)N1CC(C(=O)NCc2n[nH]c3c2CCC3)C1
InChIInChI=1S/C25H38N6O6/c1-5-14(4)20(28-23(34)18(9-13(2)3)27-25(36)37)21(32)24(35)31-11-15(12-31)22(33)26-10-19-16-7-6-8-17(16)29-30-19/h13-15,18,20,27H,5-12H2,1-4H3,(H,26,33)(H,28,34)(H,29,30)(H,36,37)/t14-,18-,20?/m0/s1
InChIKeyDAFHCCLSRFNVCZ-KEXXGOCASA-N
XLogP0.76
TPSA173.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylamino)pentanoic acid
CID 91645213
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18749285
[4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 138470499
[(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470781
[(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470873
methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
CID 124775290
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18747301
(2S)-2-amino-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoic acid
CID 102354753
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 122466776
N-(cyclopropylmethyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 138996028
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18748902
[1-[[1-[[1-(cyclopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470533

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid (CID 138470866) is [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)O)C(=O)C(=O)N1CC(C(=O)NCc2n[nH]c3c2CCC3)C1.
What is the InChIKey of [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?
The InChIKey is DAFHCCLSRFNVCZ-KEXXGOCASA-N. The full InChI is InChI=1S/C25H38N6O6/c1-5-14(4)20(28-23(34)18(9-13(2)3)27-25(36)37)21(32)24(35)31-11-15(12-31)22(33)26-10-19-16-7-6-8-17(16)29-30-19/h13-15,18,20,27H,5-12H2,1-4H3,(H,26,33)(H,28,34)(H,29,30)(H,36,37)/t14-,18-,20?/m0/s1.
What are the key properties of [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?
[(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 518.62 g/mol, XLogP of 0.76, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-1-[[(4S)-4-methyl-1,2-dioxo-1-[3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)azetidin-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 138470866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).