ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane

C55H67N5O11S3 — CID 142166900

IUPACethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane
SMILESCC.CC1=CSCc2ccccc21.CCC.CCOc1ccc2ccccc2c1C(=O)NC(Sc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCc1cccc(CC(=O)O)c1
InChIInChI=1S/C40H43N5O11S2.C10H10S.C3H8.C2H6/c1-2-56-32-17-14-28-9-3-4-10-30(28)36(32)38(51)44-40(57-29-15-12-25(13-16-29)24-58(53,54)55)39(52)43-23-34(47)45-18-6-11-31(45)37(50)42-22-33(46)41-21-27-8-5-7-26(19-27)20-35(48)49;1-8-6-11-7-9-4-2-3-5-10(8)9;1-3-2;1-2/h3-5,7-10,12-17,19,31,40H,2,6,11,18,20-24H2,1H3,(H,41,46)(H,42,50)(H,43,52)(H,44,51)(H,48,49)(H,53,54,55);2-6H,7H2,1H3;3H2,1-2H3;1-2H3/t31-,40?;;;/m0.../s1
InChIKeyVQIKAXHNMOIIIT-LWDRSGGBSA-N
MW1070.37 g/mol
LogP8.38
Rot. Bonds18

About ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane

ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane (PubChem CID 142166900) has the molecular formula C55H67N5O11S3 and a molecular weight of 1070.37 g/mol. Its IUPAC name is ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane.

Molecular Properties

Compound Nameethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane
PubChem CID142166900
Molecular FormulaC55H67N5O11S3
Molecular Weight1070.37 g/mol
Exact Mass1069.40
IUPAC Nameethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane
SMILESCC.CC1=CSCc2ccccc21.CCC.CCOc1ccc2ccccc2c1C(=O)NC(Sc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCc1cccc(CC(=O)O)c1
InChIInChI=1S/C40H43N5O11S2.C10H10S.C3H8.C2H6/c1-2-56-32-17-14-28-9-3-4-10-30(28)36(32)38(51)44-40(57-29-15-12-25(13-16-29)24-58(53,54)55)39(52)43-23-34(47)45-18-6-11-31(45)37(50)42-22-33(46)41-21-27-8-5-7-26(19-27)20-35(48)49;1-8-6-11-7-9-4-2-3-5-10(8)9;1-3-2;1-2/h3-5,7-10,12-17,19,31,40H,2,6,11,18,20-24H2,1H3,(H,41,46)(H,42,50)(H,43,52)(H,44,51)(H,48,49)(H,53,54,55);2-6H,7H2,1H3;3H2,1-2H3;1-2H3/t31-,40?;;;/m0.../s1
InChIKeyVQIKAXHNMOIIIT-LWDRSGGBSA-N
XLogP8.38
TPSA237.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001070.37
LogP ≤ 58.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane with MolForge

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Related Compounds

[4-[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[1-[2-[[2-[(6-methoxy-1,6-dioxohexan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-formylphenyl]methanesulfonic acid
CID 142046847
6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane
CID 142046823
(5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid
CID 59925717
(2R)-1-[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119371080
tert-butyl N-[(2S)-1-[[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 156649308
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 60604811
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175834844
cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide
CID 168945864
N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136521380
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
1-benzyl-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-2-carboxamide
CID 56544766

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane?
The IUPAC name of ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane (CID 142166900) is ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane.
What is the SMILES notation for ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane?
The canonical SMILES for ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane is CC.CC1=CSCc2ccccc21.CCC.CCOc1ccc2ccccc2c1C(=O)NC(Sc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCc1cccc(CC(=O)O)c1.
What is the InChIKey of ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane?
The InChIKey is VQIKAXHNMOIIIT-LWDRSGGBSA-N. The full InChI is InChI=1S/C40H43N5O11S2.C10H10S.C3H8.C2H6/c1-2-56-32-17-14-28-9-3-4-10-30(28)36(32)38(51)44-40(57-29-15-12-25(13-16-29)24-58(53,54)55)39(52)43-23-34(47)45-18-6-11-31(45)37(50)42-22-33(46)41-21-27-8-5-7-26(19-27)20-35(48)49;1-8-6-11-7-9-4-2-3-5-10(8)9;1-3-2;1-2/h3-5,7-10,12-17,19,31,40H,2,6,11,18,20-24H2,1H3,(H,41,46)(H,42,50)(H,43,52)(H,44,51)(H,48,49)(H,53,54,55);2-6H,7H2,1H3;3H2,1-2H3;1-2H3/t31-,40?;;;/m0.../s1.
What are the key properties of ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane?
ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane has a molecular weight of 1070.37 g/mol, XLogP of 8.38, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[[[2-[[(2S)-1-[2-[[2-[(2-ethoxynaphthalene-1-carbonyl)amino]-2-[4-(sulfomethyl)phenyl]sulfanylacetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]methyl]phenyl]acetic acid;4-methyl-1H-isothiochromene;propane is sourced from PubChem (CID 142166900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).