(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid

C19H26N4O7 — CID 10342175

IUPAC(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H26N4O7/c20-15(17(24)22-11-3-5-16(22)18(25)26)4-1-2-10-21-19(27)30-12-13-6-8-14(9-7-13)23(28)29/h6-9,15-16H,1-5,10-12,20H2,(H,21,27)(H,25,26)/t15?,16-/m0/s1
InChIKeyGVGIRMXNFKCASG-LYKKTTPLSA-N
MW422.44 g/mol
LogP1.39
Rot. Bonds10

About (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10342175) has the molecular formula C19H26N4O7 and a molecular weight of 422.44 g/mol. Its IUPAC name is (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10342175
Molecular FormulaC19H26N4O7
Molecular Weight422.44 g/mol
Exact Mass422.18
IUPAC Name(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H26N4O7/c20-15(17(24)22-11-3-5-16(22)18(25)26)4-1-2-10-21-19(27)30-12-13-6-8-14(9-7-13)23(28)29/h6-9,15-16H,1-5,10-12,20H2,(H,21,27)(H,25,26)/t15?,16-/m0/s1
InChIKeyGVGIRMXNFKCASG-LYKKTTPLSA-N
XLogP1.39
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 173477732
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
(2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54232398
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
CID 11679070
[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
CID 70364489
(2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 88655849
(2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 131710598

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 10342175) is (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid is NC(CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GVGIRMXNFKCASG-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H26N4O7/c20-15(17(24)22-11-3-5-16(22)18(25)26)4-1-2-10-21-19(27)30-12-13-6-8-14(9-7-13)23(28)29/h6-9,15-16H,1-5,10-12,20H2,(H,21,27)(H,25,26)/t15?,16-/m0/s1.
What are the key properties of (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10342175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).