6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid

C27H28N2O6 — CID 10254400

IUPAC6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H28N2O6/c30-24-16-15-23(29(24)18-21-8-4-1-5-9-21)26(33)28-22(27(34)35)17-20-13-11-19(12-14-20)7-3-2-6-10-25(31)32/h1,4-5,8-9,11-14,22-23H,2,6,10,15-18H2,(H,28,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1
InChIKeyRBSGWXBUZBWJCV-GOTSBHOMSA-N
MW476.53 g/mol
LogP2.60
Rot. Bonds10

About 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid

6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid (PubChem CID 10254400) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid
PubChem CID10254400
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H28N2O6/c30-24-16-15-23(29(24)18-21-8-4-1-5-9-21)26(33)28-22(27(34)35)17-20-13-11-19(12-14-20)7-3-2-6-10-25(31)32/h1,4-5,8-9,11-14,22-23H,2,6,10,15-18H2,(H,28,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1
InChIKeyRBSGWXBUZBWJCV-GOTSBHOMSA-N
XLogP2.60
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid?
The IUPAC name of 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid (CID 10254400) is 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid.
What is the SMILES notation for 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid?
The canonical SMILES for 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid is O=C(O)CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid?
The InChIKey is RBSGWXBUZBWJCV-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H28N2O6/c30-24-16-15-23(29(24)18-21-8-4-1-5-9-21)26(33)28-22(27(34)35)17-20-13-11-19(12-14-20)7-3-2-6-10-25(31)32/h1,4-5,8-9,11-14,22-23H,2,6,10,15-18H2,(H,28,33)(H,31,32)(H,34,35)/t22-,23-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid?
6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid has a molecular weight of 476.53 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-carboxyethyl]phenyl]hex-5-ynoic acid is sourced from PubChem (CID 10254400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).