6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid

C52H66N6O16S2 — CID 142046834

IUPAC6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid
SMILESCCC(=O)O.COc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)NC(CCOO)C(=O)NCC(=O)NC(CCCC(=O)O)C(=O)NC(C)(C)C.Cc1csc2ccccc12
InChIInChI=1S/C40H52N6O14S.C9H8S.C3H6O2/c1-40(2,3)46-38(53)28(10-7-11-34(49)50)43-32(47)21-41-36(51)29(18-19-60-55)44-33(48)22-42-37(52)30(20-24-12-14-25(15-13-24)23-61(56,57)58)45-39(54)35-27-9-6-5-8-26(27)16-17-31(35)59-4;1-7-6-10-9-5-3-2-4-8(7)9;1-2-3(4)5/h5-6,8-9,12-17,28-30,55H,7,10-11,18-23H2,1-4H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,54)(H,46,53)(H,49,50)(H,56,57,58);2-6H,1H3;2H2,1H3,(H,4,5)
InChIKeyWFBNFTNBQWHFMN-UHFFFAOYSA-N
MW1095.26 g/mol
LogP4.52
Rot. Bonds24

About 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid

6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid (PubChem CID 142046834) has the molecular formula C52H66N6O16S2 and a molecular weight of 1095.26 g/mol. Its IUPAC name is 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid.

Molecular Properties

Compound Name6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid
PubChem CID142046834
Molecular FormulaC52H66N6O16S2
Molecular Weight1095.26 g/mol
Exact Mass1094.40
IUPAC Name6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid
SMILESCCC(=O)O.COc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)NC(CCOO)C(=O)NCC(=O)NC(CCCC(=O)O)C(=O)NC(C)(C)C.Cc1csc2ccccc12
InChIInChI=1S/C40H52N6O14S.C9H8S.C3H6O2/c1-40(2,3)46-38(53)28(10-7-11-34(49)50)43-32(47)21-41-36(51)29(18-19-60-55)44-33(48)22-42-37(52)30(20-24-12-14-25(15-13-24)23-61(56,57)58)45-39(54)35-27-9-6-5-8-26(27)16-17-31(35)59-4;1-7-6-10-9-5-3-2-4-8(7)9;1-2-3(4)5/h5-6,8-9,12-17,28-30,55H,7,10-11,18-23H2,1-4H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,54)(H,46,53)(H,49,50)(H,56,57,58);2-6H,1H3;2H2,1H3,(H,4,5)
InChIKeyWFBNFTNBQWHFMN-UHFFFAOYSA-N
XLogP4.52
TPSA342.26 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.26
LogP ≤ 54.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 142046839
(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
[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
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
(2S)-N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541491
4-[[1-[[3-[4-(2-hydroperoxyethoxy)-3-(hydroperoxymethyl)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22084035
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 100979445
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-[4-(sulfomethyl)phenyl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 155567980
(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538888
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 15667018
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid?
The IUPAC name of 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid (CID 142046834) is 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid.
What is the SMILES notation for 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid?
The canonical SMILES for 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid is CCC(=O)O.COc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)NC(CCOO)C(=O)NCC(=O)NC(CCCC(=O)O)C(=O)NC(C)(C)C.Cc1csc2ccccc12.
What is the InChIKey of 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid?
The InChIKey is WFBNFTNBQWHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O14S.C9H8S.C3H6O2/c1-40(2,3)46-38(53)28(10-7-11-34(49)50)43-32(47)21-41-36(51)29(18-19-60-55)44-33(48)22-42-37(52)30(20-24-12-14-25(15-13-24)23-61(56,57)58)45-39(54)35-27-9-6-5-8-26(27)16-17-31(35)59-4;1-7-6-10-9-5-3-2-4-8(7)9;1-2-3(4)5/h5-6,8-9,12-17,28-30,55H,7,10-11,18-23H2,1-4H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,54)(H,46,53)(H,49,50)(H,56,57,58);2-6H,1H3;2H2,1H3,(H,4,5).
What are the key properties of 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid?
6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid has a molecular weight of 1095.26 g/mol, XLogP of 4.52, 24 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-5-[[2-[[4-hydroperoxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-oxohexanoic acid;3-methyl-1-benzothiophene;propanoic acid is sourced from PubChem (CID 142046834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).