(2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid

C34H51N3O9 — CID 165100924

IUPAC(2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)C[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C34H51N3O9/c1-21(2)18-25(35-31(41)26-14-11-17-37(26)33(44)45-20-23-12-9-8-10-13-23)27(38)19-24(15-16-28(39)46-34(5,6)7)30(40)36-29(22(3)4)32(42)43/h8-10,12-13,21-22,24-26,29H,11,14-20H2,1-7H3,(H,35,41)(H,36,40)(H,42,43)/t24-,25+,26+,29+/m1/s1
InChIKeySZPCAOQJWVACMV-NVGWLYTESA-N
MW645.79 g/mol
LogP4.24
Rot. Bonds16

About (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid (PubChem CID 165100924) has the molecular formula C34H51N3O9 and a molecular weight of 645.79 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid
PubChem CID165100924
Molecular FormulaC34H51N3O9
Molecular Weight645.79 g/mol
Exact Mass645.36
IUPAC Name(2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)C[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C34H51N3O9/c1-21(2)18-25(35-31(41)26-14-11-17-37(26)33(44)45-20-23-12-9-8-10-13-23)27(38)19-24(15-16-28(39)46-34(5,6)7)30(40)36-29(22(3)4)32(42)43/h8-10,12-13,21-22,24-26,29H,11,14-20H2,1-7H3,(H,35,41)(H,36,40)(H,42,43)/t24-,25+,26+,29+/m1/s1
InChIKeySZPCAOQJWVACMV-NVGWLYTESA-N
XLogP4.24
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.79
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 162663606
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 10578523
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870212
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid (CID 165100924) is (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)C[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid?
The InChIKey is SZPCAOQJWVACMV-NVGWLYTESA-N. The full InChI is InChI=1S/C34H51N3O9/c1-21(2)18-25(35-31(41)26-14-11-17-37(26)33(44)45-20-23-12-9-8-10-13-23)27(38)19-24(15-16-28(39)46-34(5,6)7)30(40)36-29(22(3)4)32(42)43/h8-10,12-13,21-22,24-26,29H,11,14-20H2,1-7H3,(H,35,41)(H,36,40)(H,42,43)/t24-,25+,26+,29+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid has a molecular weight of 645.79 g/mol, XLogP of 4.24, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid is sourced from PubChem (CID 165100924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).