(2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C39H50F2N6O8S — CID 121428754

IUPAC(2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCOCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)CO
InChIInChI=1S/C39H50F2N6O8S/c1-39(2,3)35(31-17-25(27-18-26(40)9-10-28(27)41)21-45(31)20-24-7-5-4-6-8-24)46(34(50)22-48)13-11-29(42)36(51)44-12-15-55-16-14-47-33(49)19-32(37(47)52)56-23-30(43)38(53)54/h4-10,17-18,21,29-30,32,35,48H,11-16,19-20,22-23,42-43H2,1-3H3,(H,44,51)(H,53,54)/t29-,30-,32?,35-/m0/s1
InChIKeyWOSZEUSMGXJVSC-QKZYMNDFSA-N
MW800.93 g/mol
LogP2.51
Rot. Bonds20

About (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 121428754) has the molecular formula C39H50F2N6O8S and a molecular weight of 800.93 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID121428754
Molecular FormulaC39H50F2N6O8S
Molecular Weight800.93 g/mol
Exact Mass800.34
IUPAC Name(2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCOCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)CO
InChIInChI=1S/C39H50F2N6O8S/c1-39(2,3)35(31-17-25(27-18-26(40)9-10-28(27)41)21-45(31)20-24-7-5-4-6-8-24)46(34(50)22-48)13-11-29(42)36(51)44-12-15-55-16-14-47-33(49)19-32(37(47)52)56-23-30(43)38(53)54/h4-10,17-18,21,29-30,32,35,48H,11-16,19-20,22-23,42-43H2,1-3H3,(H,44,51)(H,53,54)/t29-,30-,32?,35-/m0/s1
InChIKeyWOSZEUSMGXJVSC-QKZYMNDFSA-N
XLogP2.51
TPSA210.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.93
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 121428754) is (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCOCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)CO.
What is the InChIKey of (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is WOSZEUSMGXJVSC-QKZYMNDFSA-N. The full InChI is InChI=1S/C39H50F2N6O8S/c1-39(2,3)35(31-17-25(27-18-26(40)9-10-28(27)41)21-45(31)20-24-7-5-4-6-8-24)46(34(50)22-48)13-11-29(42)36(51)44-12-15-55-16-14-47-33(49)19-32(37(47)52)56-23-30(43)38(53)54/h4-10,17-18,21,29-30,32,35,48H,11-16,19-20,22-23,42-43H2,1-3H3,(H,44,51)(H,53,54)/t29-,30-,32?,35-/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 800.93 g/mol, XLogP of 2.51, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 121428754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).