(2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide

C64H92F2N4O16 — CID 159800107

IUPAC(2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide
SMILESCC(C)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)NCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C64H92F2N4O16/c1-47(2)54(43-53(73)20-25-80-27-29-82-31-33-84-35-37-86-39-38-85-36-34-83-32-30-81-28-26-79-24-10-14-52(72)19-23-69-59(75)17-18-60(69)76)58(74)40-48(3)63(78)67-21-11-22-70(61(77)46-71)62(64(4,5)6)57-41-50(55-42-51(65)15-16-56(55)66)45-68(57)44-49-12-8-7-9-13-49/h7-9,12-13,15-18,41-42,45,47-48,54,62,71H,10-11,14,19-40,43-44,46H2,1-6H3,(H,67,78)/t48-,54?,62?/m1/s1
InChIKeyNJRFJUOBKRFOHR-JXHMKDFGSA-N
MW1211.45 g/mol
LogP6.91
Rot. Bonds48

About (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide

(2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide (PubChem CID 159800107) has the molecular formula C64H92F2N4O16 and a molecular weight of 1211.45 g/mol. Its IUPAC name is (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide
PubChem CID159800107
Molecular FormulaC64H92F2N4O16
Molecular Weight1211.45 g/mol
Exact Mass1210.65
IUPAC Name(2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide
SMILESCC(C)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)NCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C64H92F2N4O16/c1-47(2)54(43-53(73)20-25-80-27-29-82-31-33-84-35-37-86-39-38-85-36-34-83-32-30-81-28-26-79-24-10-14-52(72)19-23-69-59(75)17-18-60(69)76)58(74)40-48(3)63(78)67-21-11-22-70(61(77)46-71)62(64(4,5)6)57-41-50(55-42-51(65)15-16-56(55)66)45-68(57)44-49-12-8-7-9-13-49/h7-9,12-13,15-18,41-42,45,47-48,54,62,71H,10-11,14,19-40,43-44,46H2,1-6H3,(H,67,78)/t48-,54?,62?/m1/s1
InChIKeyNJRFJUOBKRFOHR-JXHMKDFGSA-N
XLogP6.91
TPSA237.00 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.45
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide with MolForge

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Related Compounds

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide
CID 159417511
3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid
CID 157335192
4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid
CID 158312346
3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
CID 145101123
3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid
CID 145101177
3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
CID 175161705
N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
CID 145215956
(2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid
CID 159763552
(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide
CID 158068453
2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate
CID 175109094
(2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid
CID 135140010
(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 145215870

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide?
The IUPAC name of (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide (CID 159800107) is (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide.
What is the SMILES notation for (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide?
The canonical SMILES for (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide is CC(C)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)NCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide?
The InChIKey is NJRFJUOBKRFOHR-JXHMKDFGSA-N. The full InChI is InChI=1S/C64H92F2N4O16/c1-47(2)54(43-53(73)20-25-80-27-29-82-31-33-84-35-37-86-39-38-85-36-34-83-32-30-81-28-26-79-24-10-14-52(72)19-23-69-59(75)17-18-60(69)76)58(74)40-48(3)63(78)67-21-11-22-70(61(77)46-71)62(64(4,5)6)57-41-50(55-42-51(65)15-16-56(55)66)45-68(57)44-49-12-8-7-9-13-49/h7-9,12-13,15-18,41-42,45,47-48,54,62,71H,10-11,14,19-40,43-44,46H2,1-6H3,(H,67,78)/t48-,54?,62?/m1/s1.
What are the key properties of (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide?
(2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide has a molecular weight of 1211.45 g/mol, XLogP of 6.91, 48 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-9-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-4,7-dioxo-5-propan-2-ylnonanamide is sourced from PubChem (CID 159800107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).