(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide

C31H35N5O5S2 — CID 170165681

IUPAC(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(C)C)c1
InChIInChI=1S/C31H35N5O5S2/c1-17(26-12-19(16-42-26)28(32)33)35-30(39)25-13-20(43(4,40)41)15-36(25)27(37)14-34-29(38)18-9-10-24-22(11-18)21-7-5-6-8-23(21)31(24,2)3/h5-12,16-17,20,25H,13-15H2,1-4H3,(H3,32,33)(H,34,38)(H,35,39)/t17?,20-,25+/m1/s1
InChIKeyMUDXTOXUZAZXMR-SPGLARIMSA-N
MW621.79 g/mol
LogP2.96
Rot. Bonds8

About (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 170165681) has the molecular formula C31H35N5O5S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID170165681
Molecular FormulaC31H35N5O5S2
Molecular Weight621.79 g/mol
Exact Mass621.21
IUPAC Name(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(C)C)c1
InChIInChI=1S/C31H35N5O5S2/c1-17(26-12-19(16-42-26)28(32)33)35-30(39)25-13-20(43(4,40)41)15-36(25)27(37)14-34-29(38)18-9-10-24-22(11-18)21-7-5-6-8-23(21)31(24,2)3/h5-12,16-17,20,25H,13-15H2,1-4H3,(H3,32,33)(H,34,38)(H,35,39)/t17?,20-,25+/m1/s1
InChIKeyMUDXTOXUZAZXMR-SPGLARIMSA-N
XLogP2.96
TPSA162.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.79
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
CID 169197956
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169199012
(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide
CID 170164894
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169197530
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide
CID 170293163
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 169198719
(2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169197735
(2S,4R)-N-[(1S)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenoxypyrrolidine-2-carboxamide
CID 169197987
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169199235
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 170300458
(1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170166452
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide
CID 170166340

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide (CID 170165681) is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(C)C)c1.
What is the InChIKey of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is MUDXTOXUZAZXMR-SPGLARIMSA-N. The full InChI is InChI=1S/C31H35N5O5S2/c1-17(26-12-19(16-42-26)28(32)33)35-30(39)25-13-20(43(4,40)41)15-36(25)27(37)14-34-29(38)18-9-10-24-22(11-18)21-7-5-6-8-23(21)31(24,2)3/h5-12,16-17,20,25H,13-15H2,1-4H3,(H3,32,33)(H,34,38)(H,35,39)/t17?,20-,25+/m1/s1.
What are the key properties of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 621.79 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-4-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170165681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).