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

C28H35N3O9S — CID 66560622

IUPAC2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O9S/c1-19(2)16-23(27(35)31(17-25(32)33)41(37,38)22-13-11-21(39-3)12-14-22)29-26(34)24-10-7-15-30(24)28(36)40-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,19,23-24H,7,10,15-18H2,1-3H3,(H,29,34)(H,32,33)/t23-,24-/m0/s1
InChIKeyQXROXWFFCFLRBZ-ZEQRLZLVSA-N
MW589.67 g/mol
LogP2.63
Rot. Bonds12

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

2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid (PubChem CID 66560622) has the molecular formula C28H35N3O9S and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
PubChem CID66560622
Molecular FormulaC28H35N3O9S
Molecular Weight589.67 g/mol
Exact Mass589.21
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O9S/c1-19(2)16-23(27(35)31(17-25(32)33)41(37,38)22-13-11-21(39-3)12-14-22)29-26(34)24-10-7-15-30(24)28(36)40-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,19,23-24H,7,10,15-18H2,1-3H3,(H,29,34)(H,32,33)/t23-,24-/m0/s1
InChIKeyQXROXWFFCFLRBZ-ZEQRLZLVSA-N
XLogP2.63
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid (CID 66560622) is 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid?
The InChIKey is QXROXWFFCFLRBZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H35N3O9S/c1-19(2)16-23(27(35)31(17-25(32)33)41(37,38)22-13-11-21(39-3)12-14-22)29-26(34)24-10-7-15-30(24)28(36)40-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,19,23-24H,7,10,15-18H2,1-3H3,(H,29,34)(H,32,33)/t23-,24-/m0/s1.
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid?
2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid has a molecular weight of 589.67 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 66560622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).