(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid

C27H33N5O6 — CID 70048513

IUPAC(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid
SMILESN/C(=N\C(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1)N(CCC[C@H](N)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N5O6/c28-21(25(35)36)13-7-16-32(27(37)38-18-20-11-5-2-6-12-20)26(29)30-24(34)22-14-8-15-31(22)23(33)17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18,28H2,(H,35,36)(H2,29,30,34)/t21-,22-/m0/s1
InChIKeyWOYZHAGCXGUXFQ-VXKWHMMOSA-N
MW523.59 g/mol
LogP1.89
Rot. Bonds10

About (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid

(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid (PubChem CID 70048513) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid
PubChem CID70048513
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC Name(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid
SMILESN/C(=N\C(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1)N(CCC[C@H](N)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N5O6/c28-21(25(35)36)13-7-16-32(27(37)38-18-20-11-5-2-6-12-20)26(29)30-24(34)22-14-8-15-31(22)23(33)17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18,28H2,(H,35,36)(H2,29,30,34)/t21-,22-/m0/s1
InChIKeyWOYZHAGCXGUXFQ-VXKWHMMOSA-N
XLogP1.89
TPSA168.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid
CID 70048657
(2S)-N-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 89035815
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate
CID 173345337
1-[3-[methyl(phenylmethoxycarbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 166316891
(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 169180644
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 21023760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid (CID 70048513) is (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid is N/C(=N\C(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1)N(CCC[C@H](N)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid?
The InChIKey is WOYZHAGCXGUXFQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H33N5O6/c28-21(25(35)36)13-7-16-32(27(37)38-18-20-11-5-2-6-12-20)26(29)30-24(34)22-14-8-15-31(22)23(33)17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18,28H2,(H,35,36)(H2,29,30,34)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid?
(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid has a molecular weight of 523.59 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 70048513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).