5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C25H34N8O7 — CID 22881317

IUPAC5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCNC(=O)C(NC(=O)[C@H]1CCCN1c1nnn(CC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)n1)C(C)C
InChIInChI=1S/C25H34N8O7/c1-15(2)21(23(38)26-3)28-22(37)18-10-7-11-32(18)24-29-31-33(30-24)13-19(34)17(12-20(35)36)27-25(39)40-14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18,21H,7,10-14H2,1-3H3,(H,26,38)(H,27,39)(H,28,37)(H,35,36)/t17?,18-,21?/m1/s1
InChIKeySARLVHAIMWTTOV-IDYZSHNDSA-N
MW558.60 g/mol
LogP-0.13
Rot. Bonds13

About 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 22881317) has the molecular formula C25H34N8O7 and a molecular weight of 558.60 g/mol. Its IUPAC name is 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID22881317
Molecular FormulaC25H34N8O7
Molecular Weight558.60 g/mol
Exact Mass558.26
IUPAC Name5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCNC(=O)C(NC(=O)[C@H]1CCCN1c1nnn(CC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)n1)C(C)C
InChIInChI=1S/C25H34N8O7/c1-15(2)21(23(38)26-3)28-22(37)18-10-7-11-32(18)24-29-31-33(30-24)13-19(34)17(12-20(35)36)27-25(39)40-14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18,21H,7,10-14H2,1-3H3,(H,26,38)(H,27,39)(H,28,37)(H,35,36)/t17?,18-,21?/m1/s1
InChIKeySARLVHAIMWTTOV-IDYZSHNDSA-N
XLogP-0.13
TPSA197.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate
CID 70094873
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 22881317) is 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is CNC(=O)C(NC(=O)[C@H]1CCCN1c1nnn(CC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)n1)C(C)C.
What is the InChIKey of 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is SARLVHAIMWTTOV-IDYZSHNDSA-N. The full InChI is InChI=1S/C25H34N8O7/c1-15(2)21(23(38)26-3)28-22(37)18-10-7-11-32(18)24-29-31-33(30-24)13-19(34)17(12-20(35)36)27-25(39)40-14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18,21H,7,10-14H2,1-3H3,(H,26,38)(H,27,39)(H,28,37)(H,35,36)/t17?,18-,21?/m1/s1.
What are the key properties of 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 558.60 g/mol, XLogP of -0.13, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 22881317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).