(2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid

C40H50N6O9S — CID 91208627

IUPAC(2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCNC(=O)[C@H](CC(C)C)N(C)C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)O)cc1
InChIInChI=1S/C40H50N6O9S/c1-25(2)23-35(45(5)36(48)24-28-12-16-30(17-13-28)42-40(53)44-32-10-7-6-9-26(32)3)37(49)41-21-20-33(39(51)52)43-38(50)34-11-8-22-46(34)56(54,55)31-18-14-29(15-19-31)27(4)47/h6-7,9-10,12-19,25,33-35H,8,11,20-24H2,1-5H3,(H,41,49)(H,43,50)(H,51,52)(H2,42,44,53)/t33-,34-,35-/m0/s1
InChIKeyRXHAQLUNGXLILP-IMKBVMFZSA-N
MW790.94 g/mol
LogP4.19
Rot. Bonds17

About (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid

(2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid (PubChem CID 91208627) has the molecular formula C40H50N6O9S and a molecular weight of 790.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
PubChem CID91208627
Molecular FormulaC40H50N6O9S
Molecular Weight790.94 g/mol
Exact Mass790.34
IUPAC Name(2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCNC(=O)[C@H](CC(C)C)N(C)C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)O)cc1
InChIInChI=1S/C40H50N6O9S/c1-25(2)23-35(45(5)36(48)24-28-12-16-30(17-13-28)42-40(53)44-32-10-7-6-9-26(32)3)37(49)41-21-20-33(39(51)52)43-38(50)34-11-8-22-46(34)56(54,55)31-18-14-29(15-19-31)27(4)47/h6-7,9-10,12-19,25,33-35H,8,11,20-24H2,1-5H3,(H,41,49)(H,43,50)(H,51,52)(H2,42,44,53)/t33-,34-,35-/m0/s1
InChIKeyRXHAQLUNGXLILP-IMKBVMFZSA-N
XLogP4.19
TPSA211.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.94
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 58591984
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 159731696
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22096132
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea
CID 27521233
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid (CID 91208627) is (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid is CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCNC(=O)[C@H](CC(C)C)N(C)C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The InChIKey is RXHAQLUNGXLILP-IMKBVMFZSA-N. The full InChI is InChI=1S/C40H50N6O9S/c1-25(2)23-35(45(5)36(48)24-28-12-16-30(17-13-28)42-40(53)44-32-10-7-6-9-26(32)3)37(49)41-21-20-33(39(51)52)43-38(50)34-11-8-22-46(34)56(54,55)31-18-14-29(15-19-31)27(4)47/h6-7,9-10,12-19,25,33-35H,8,11,20-24H2,1-5H3,(H,41,49)(H,43,50)(H,51,52)(H2,42,44,53)/t33-,34-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
(2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid has a molecular weight of 790.94 g/mol, XLogP of 4.19, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 91208627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).