(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid

C44H53F2N5O7 — CID 175168887

IUPAC(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
SMILESCC(=O)N(CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H53F2N5O7/c1-27(2)38(49-43(57)58-26-31-16-12-9-13-17-31)41(54)47-28(3)40(53)48-36(42(55)56)20-21-51(29(4)52)39(44(5,6)7)37-22-32(34-23-33(45)18-19-35(34)46)25-50(37)24-30-14-10-8-11-15-30/h8-19,22-23,25,27-28,36,38-39H,20-21,24,26H2,1-7H3,(H,47,54)(H,48,53)(H,49,57)(H,55,56)/t28-,36-,38-,39-/m0/s1
InChIKeyQAUOKQWKQJFBHO-UCHUSSAESA-N
MW801.93 g/mol
LogP6.83
Rot. Bonds17

About (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid

(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid (PubChem CID 175168887) has the molecular formula C44H53F2N5O7 and a molecular weight of 801.93 g/mol. Its IUPAC name is (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
PubChem CID175168887
Molecular FormulaC44H53F2N5O7
Molecular Weight801.93 g/mol
Exact Mass801.39
IUPAC Name(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
SMILESCC(=O)N(CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H53F2N5O7/c1-27(2)38(49-43(57)58-26-31-16-12-9-13-17-31)41(54)47-28(3)40(53)48-36(42(55)56)20-21-51(29(4)52)39(44(5,6)7)37-22-32(34-23-33(45)18-19-35(34)46)25-50(37)24-30-14-10-8-11-15-30/h8-19,22-23,25,27-28,36,38-39H,20-21,24,26H2,1-7H3,(H,47,54)(H,48,53)(H,49,57)(H,55,56)/t28-,36-,38-,39-/m0/s1
InChIKeyQAUOKQWKQJFBHO-UCHUSSAESA-N
XLogP6.83
TPSA159.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.93
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
CID 134175483
(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid
CID 135196458
(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 135140822
(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid
CID 130469316
9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate
CID 175109807
(2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid
CID 134175332
(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 121428724
(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 146220276
(2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid
CID 160534369
(2S)-2-acetamido-8-oxo-8-phenylmethoxyoctanoic acid;(2S)-2-amino-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-3-methylbutanamide;N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;benzyl N-[(2S)-1-[[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 158867729
4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane
CID 145215825
(2S)-5-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 135196533

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid (CID 175168887) is (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid is CC(=O)N(CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is QAUOKQWKQJFBHO-UCHUSSAESA-N. The full InChI is InChI=1S/C44H53F2N5O7/c1-27(2)38(49-43(57)58-26-31-16-12-9-13-17-31)41(54)47-28(3)40(53)48-36(42(55)56)20-21-51(29(4)52)39(44(5,6)7)37-22-32(34-23-33(45)18-19-35(34)46)25-50(37)24-30-14-10-8-11-15-30/h8-19,22-23,25,27-28,36,38-39H,20-21,24,26H2,1-7H3,(H,47,54)(H,48,53)(H,49,57)(H,55,56)/t28-,36-,38-,39-/m0/s1.
What are the key properties of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 801.93 g/mol, XLogP of 6.83, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 175168887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).