2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid

C33H37N3O8S — CID 66560535

IUPAC2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H37N3O8S/c1-23(2)20-28(34-31(39)29-14-9-19-35(29)33(41)44-22-24-10-5-3-6-11-24)32(40)36(21-30(37)38)45(42,43)27-17-15-26(16-18-27)25-12-7-4-8-13-25/h3-8,10-13,15-18,23,28-29H,9,14,19-22H2,1-2H3,(H,34,39)(H,37,38)/t28-,29-/m0/s1
InChIKeyXYEJAKNGQXQKEF-VMPREFPWSA-N
MW635.74 g/mol
LogP4.29
Rot. Bonds12

About 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid

2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid (PubChem CID 66560535) has the molecular formula C33H37N3O8S and a molecular weight of 635.74 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid
PubChem CID66560535
Molecular FormulaC33H37N3O8S
Molecular Weight635.74 g/mol
Exact Mass635.23
IUPAC Name2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H37N3O8S/c1-23(2)20-28(34-31(39)29-14-9-19-35(29)33(41)44-22-24-10-5-3-6-11-24)32(40)36(21-30(37)38)45(42,43)27-17-15-26(16-18-27)25-12-7-4-8-13-25/h3-8,10-13,15-18,23,28-29H,9,14,19-22H2,1-2H3,(H,34,39)(H,37,38)/t28-,29-/m0/s1
InChIKeyXYEJAKNGQXQKEF-VMPREFPWSA-N
XLogP4.29
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid (CID 66560535) is 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid?
The InChIKey is XYEJAKNGQXQKEF-VMPREFPWSA-N. The full InChI is InChI=1S/C33H37N3O8S/c1-23(2)20-28(34-31(39)29-14-9-19-35(29)33(41)44-22-24-10-5-3-6-11-24)32(40)36(21-30(37)38)45(42,43)27-17-15-26(16-18-27)25-12-7-4-8-13-25/h3-8,10-13,15-18,23,28-29H,9,14,19-22H2,1-2H3,(H,34,39)(H,37,38)/t28-,29-/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid?
2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid has a molecular weight of 635.74 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 66560535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).