2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate

C42H58N8O9S — CID 10373363

IUPAC2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc[n+](C)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)SCC(=O)[O-])C1CCCCC1
InChIInChI=1S/C42H58N8O9S/c1-5-21-59-41(58)46-31(22-26-15-17-29(43)18-16-26)37(54)47-34(28-12-7-6-8-13-28)39(56)45-30(23-27-11-9-19-49(4)24-27)38(55)48-35(42(2,3)60-25-33(51)52)40(57)50-20-10-14-32(50)36(44)53/h5,9,11,15-19,24,28,30-32,34-35H,1,6-8,10,12-14,20-23,25,43H2,2-4H3,(H6-,44,45,46,47,48,51,52,53,54,55,56,58)/t30-,31-,32-,34-,35+/m0/s1
InChIKeyLPFGBWSJRHGOEG-ZMXRKGGISA-N
MW851.04 g/mol
LogP-0.07
Rot. Bonds20

About 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate

2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate (PubChem CID 10373363) has the molecular formula C42H58N8O9S and a molecular weight of 851.04 g/mol. Its IUPAC name is 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate
PubChem CID10373363
Molecular FormulaC42H58N8O9S
Molecular Weight851.04 g/mol
Exact Mass850.40
IUPAC Name2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc[n+](C)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)SCC(=O)[O-])C1CCCCC1
InChIInChI=1S/C42H58N8O9S/c1-5-21-59-41(58)46-31(22-26-15-17-29(43)18-16-26)37(54)47-34(28-12-7-6-8-13-28)39(56)45-30(23-27-11-9-19-49(4)24-27)38(55)48-35(42(2,3)60-25-33(51)52)40(57)50-20-10-14-32(50)36(44)53/h5,9,11,15-19,24,28,30-32,34-35H,1,6-8,10,12-14,20-23,25,43H2,2-4H3,(H6-,44,45,46,47,48,51,52,53,54,55,56,58)/t30-,31-,32-,34-,35+/m0/s1
InChIKeyLPFGBWSJRHGOEG-ZMXRKGGISA-N
XLogP-0.07
TPSA259.06 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.04
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate with MolForge

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Related Compounds

cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate
CID 10439372
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 10395499
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 10328099
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 172897822
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
benzyl N-[(2R)-1-[[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11803129
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15540625

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate?
The IUPAC name of 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate (CID 10373363) is 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate.
What is the SMILES notation for 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate?
The canonical SMILES for 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate is C=CCOC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc[n+](C)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)(C)SCC(=O)[O-])C1CCCCC1.
What is the InChIKey of 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate?
The InChIKey is LPFGBWSJRHGOEG-ZMXRKGGISA-N. The full InChI is InChI=1S/C42H58N8O9S/c1-5-21-59-41(58)46-31(22-26-15-17-29(43)18-16-26)37(54)47-34(28-12-7-6-8-13-28)39(56)45-30(23-27-11-9-19-49(4)24-27)38(55)48-35(42(2,3)60-25-33(51)52)40(57)50-20-10-14-32(50)36(44)53/h5,9,11,15-19,24,28,30-32,34-35H,1,6-8,10,12-14,20-23,25,43H2,2-4H3,(H6-,44,45,46,47,48,51,52,53,54,55,56,58)/t30-,31-,32-,34-,35+/m0/s1.
What are the key properties of 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate?
2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate has a molecular weight of 851.04 g/mol, XLogP of -0.07, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 10373363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).