[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate

C22H31N3O6 — CID 57055789

IUPAC[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CCCN1C(=O)C(CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H31N3O6/c1-16(26)30-15-20(27)19-11-7-13-25(19)21(28)18(10-5-6-12-23)24-22(29)31-14-17-8-3-2-4-9-17/h2-4,8-9,18-19H,5-7,10-15,23H2,1H3,(H,24,29)/t18?,19-/m0/s1
InChIKeyCTOLGVJLWOQJJW-GGYWPGCISA-N
MW433.51 g/mol
LogP1.53
Rot. Bonds11

About [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate

[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate (PubChem CID 57055789) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
PubChem CID57055789
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CCCN1C(=O)C(CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H31N3O6/c1-16(26)30-15-20(27)19-11-7-13-25(19)21(28)18(10-5-6-12-23)24-22(29)31-14-17-8-3-2-4-9-17/h2-4,8-9,18-19H,5-7,10-15,23H2,1H3,(H,24,29)/t18?,19-/m0/s1
InChIKeyCTOLGVJLWOQJJW-GGYWPGCISA-N
XLogP1.53
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 11605650
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
CID 72550105
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
[(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid
CID 59163325
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145458710

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate (CID 57055789) is [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@H]1CCCN1C(=O)C(CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
The InChIKey is CTOLGVJLWOQJJW-GGYWPGCISA-N. The full InChI is InChI=1S/C22H31N3O6/c1-16(26)30-15-20(27)19-11-7-13-25(19)21(28)18(10-5-6-12-23)24-22(29)31-14-17-8-3-2-4-9-17/h2-4,8-9,18-19H,5-7,10-15,23H2,1H3,(H,24,29)/t18?,19-/m0/s1.
What are the key properties of [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate has a molecular weight of 433.51 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 57055789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).