(2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H44FN5O4S2 — CID 139427151

IUPAC(2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SCCCCCCN)cc1
InChIInChI=1S/C31H44FN5O4S2/c1-20-25(42-19-35-20)22-10-8-21(9-11-22)17-34-27(39)24-16-23(38)18-37(24)28(40)26(36-29(41)31(32)12-13-31)30(2,3)43-15-7-5-4-6-14-33/h8-11,19,23-24,26,38H,4-7,12-18,33H2,1-3H3,(H,34,39)(H,36,41)/t23-,24+,26-/m1/s1
InChIKeyWXSXJTLTJVHKBL-RMTZWNOUSA-N
MW633.86 g/mol
LogP3.71
Rot. Bonds15

About (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139427151) has the molecular formula C31H44FN5O4S2 and a molecular weight of 633.86 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139427151
Molecular FormulaC31H44FN5O4S2
Molecular Weight633.86 g/mol
Exact Mass633.28
IUPAC Name(2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SCCCCCCN)cc1
InChIInChI=1S/C31H44FN5O4S2/c1-20-25(42-19-35-20)22-10-8-21(9-11-22)17-34-27(39)24-16-23(38)18-37(24)28(40)26(36-29(41)31(32)12-13-31)30(2,3)43-15-7-5-4-6-14-33/h8-11,19,23-24,26,38H,4-7,12-18,33H2,1-3H3,(H,34,39)(H,36,41)/t23-,24+,26-/m1/s1
InChIKeyWXSXJTLTJVHKBL-RMTZWNOUSA-N
XLogP3.71
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.86
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292700
(3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
CID 170335048
tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate
CID 146201862
(2S,4R)-1-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 155970206
(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166918215
(4R)-1-[3-(6-acetamidohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 142305212
(2S,4R)-N-[(1S)-3-(10-aminodecylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 162504219
1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 170920572
(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157375697
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate
CID 146201908

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139427151) is (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SCCCCCCN)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WXSXJTLTJVHKBL-RMTZWNOUSA-N. The full InChI is InChI=1S/C31H44FN5O4S2/c1-20-25(42-19-35-20)22-10-8-21(9-11-22)17-34-27(39)24-16-23(38)18-37(24)28(40)26(36-29(41)31(32)12-13-31)30(2,3)43-15-7-5-4-6-14-33/h8-11,19,23-24,26,38H,4-7,12-18,33H2,1-3H3,(H,34,39)(H,36,41)/t23-,24+,26-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 633.86 g/mol, XLogP of 3.71, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139427151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).