2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid

C21H30N4O6 — CID 70492813

IUPAC2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
SMILESNCCCCC(C(=O)NCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)C1CCCN1
InChIInChI=1S/C21H30N4O6/c22-11-5-4-10-17(19(28)24-13-18(26)27)25(20(29)16-9-6-12-23-16)21(30)31-14-15-7-2-1-3-8-15/h1-3,7-8,16-17,23H,4-6,9-14,22H2,(H,24,28)(H,26,27)
InChIKeyDKLIRFNNGTWTLY-UHFFFAOYSA-N
MW434.49 g/mol
LogP0.60
Rot. Bonds11

About 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid

2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid (PubChem CID 70492813) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
PubChem CID70492813
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
SMILESNCCCCC(C(=O)NCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)C1CCCN1
InChIInChI=1S/C21H30N4O6/c22-11-5-4-10-17(19(28)24-13-18(26)27)25(20(29)16-9-6-12-23-16)21(30)31-14-15-7-2-1-3-8-15/h1-3,7-8,16-17,23H,4-6,9-14,22H2,(H,24,28)(H,26,27)
InChIKeyDKLIRFNNGTWTLY-UHFFFAOYSA-N
XLogP0.60
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 70585425
benzyl N-(2-hydroxyacetyl)-N-[(2S)-pyrrolidine-2-carbonyl]carbamate
CID 54088548
2-[[2-(phenylmethoxycarbonylamino)acetyl]-(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 67827713
benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
CID 123849952
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
(2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
CID 10138602
(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
CID 22828227
(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 22811848
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate
CID 122228751
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid (CID 70492813) is 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid is NCCCCC(C(=O)NCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)C1CCCN1.
What is the InChIKey of 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid?
The InChIKey is DKLIRFNNGTWTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6/c22-11-5-4-10-17(19(28)24-13-18(26)27)25(20(29)16-9-6-12-23-16)21(30)31-14-15-7-2-1-3-8-15/h1-3,7-8,16-17,23H,4-6,9-14,22H2,(H,24,28)(H,26,27).
What are the key properties of 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid?
2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 0.60, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 70492813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).