(2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C22H29N3O6 — CID 23647361

IUPAC(2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyMERYMLLGRCNRKE-HILJTLORSA-N
MW431.49 g/mol
LogP0.68
Rot. Bonds9

About (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23647361) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23647361
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyMERYMLLGRCNRKE-HILJTLORSA-N
XLogP0.68
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 23647361) is (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MERYMLLGRCNRKE-HILJTLORSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23647361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).