(2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide

C40H49N3O4 — CID 155017409

IUPAC(2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
SMILESCCCCCC1(CCCCC)c2cc(NC(C)=O)ccc2-c2ccc(NC(=O)[C@@H]3CC(=O)CN3C(=O)CCCc3ccccc3)cc21
InChIInChI=1S/C40H49N3O4/c1-4-6-11-22-40(23-12-7-5-2)35-24-30(41-28(3)44)18-20-33(35)34-21-19-31(25-36(34)40)42-39(47)37-26-32(45)27-43(37)38(46)17-13-16-29-14-9-8-10-15-29/h8-10,14-15,18-21,24-25,37H,4-7,11-13,16-17,22-23,26-27H2,1-3H3,(H,41,44)(H,42,47)/t37-/m0/s1
InChIKeyYKMQNXHLGFMGPZ-QNGWXLTQSA-N
MW635.85 g/mol
LogP8.20
Rot. Bonds15

About (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide

(2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 155017409) has the molecular formula C40H49N3O4 and a molecular weight of 635.85 g/mol. Its IUPAC name is (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID155017409
Molecular FormulaC40H49N3O4
Molecular Weight635.85 g/mol
Exact Mass635.37
IUPAC Name(2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
SMILESCCCCCC1(CCCCC)c2cc(NC(C)=O)ccc2-c2ccc(NC(=O)[C@@H]3CC(=O)CN3C(=O)CCCc3ccccc3)cc21
InChIInChI=1S/C40H49N3O4/c1-4-6-11-22-40(23-12-7-5-2)35-24-30(41-28(3)44)18-20-33(35)34-21-19-31(25-36(34)40)42-39(47)37-26-32(45)27-43(37)38(46)17-13-16-29-14-9-8-10-15-29/h8-10,14-15,18-21,24-25,37H,4-7,11-13,16-17,22-23,26-27H2,1-3H3,(H,41,44)(H,42,47)/t37-/m0/s1
InChIKeyYKMQNXHLGFMGPZ-QNGWXLTQSA-N
XLogP8.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 155005373
methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 155017343
N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895890
methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 155005391
methyl N-[(2R)-1-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155005392
(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid
CID 18638482
2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid
CID 122396512
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
CID 70174260
N-[7-[bis(3-phenylpropyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide
CID 54434056
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328
(2S)-N-(6-methyl-3-pyridinyl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
CID 95725095

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide (CID 155017409) is (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide is CCCCCC1(CCCCC)c2cc(NC(C)=O)ccc2-c2ccc(NC(=O)[C@@H]3CC(=O)CN3C(=O)CCCc3ccccc3)cc21.
What is the InChIKey of (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is YKMQNXHLGFMGPZ-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H49N3O4/c1-4-6-11-22-40(23-12-7-5-2)35-24-30(41-28(3)44)18-20-33(35)34-21-19-31(25-36(34)40)42-39(47)37-26-32(45)27-43(37)38(46)17-13-16-29-14-9-8-10-15-29/h8-10,14-15,18-21,24-25,37H,4-7,11-13,16-17,22-23,26-27H2,1-3H3,(H,41,44)(H,42,47)/t37-/m0/s1.
What are the key properties of (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide?
(2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 635.85 g/mol, XLogP of 8.20, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155017409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).