1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid

C29H44N6O7S — CID 144831676

IUPAC1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid
SMILESCNCCCC(NC(=O)C(NC(=O)CCC(=O)N1CCC(C(=O)S)CC1)C(C)C)C(=O)Nc1ccc(CONC=O)cc1
InChIInChI=1S/C29H44N6O7S/c1-19(2)26(34-24(37)10-11-25(38)35-15-12-21(13-16-35)29(41)43)28(40)33-23(5-4-14-30-3)27(39)32-22-8-6-20(7-9-22)17-42-31-18-36/h6-9,18-19,21,23,26,30H,4-5,10-17H2,1-3H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,41,43)
InChIKeyHZPTTXQLGBCZGP-UHFFFAOYSA-N
MW620.77 g/mol
LogP0.90
Rot. Bonds18

About 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid

1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid (PubChem CID 144831676) has the molecular formula C29H44N6O7S and a molecular weight of 620.77 g/mol. Its IUPAC name is 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid.

Molecular Properties

Compound Name1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid
PubChem CID144831676
Molecular FormulaC29H44N6O7S
Molecular Weight620.77 g/mol
Exact Mass620.30
IUPAC Name1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid
SMILESCNCCCC(NC(=O)C(NC(=O)CCC(=O)N1CCC(C(=O)S)CC1)C(C)C)C(=O)Nc1ccc(CONC=O)cc1
InChIInChI=1S/C29H44N6O7S/c1-19(2)26(34-24(37)10-11-25(38)35-15-12-21(13-16-35)29(41)43)28(40)33-23(5-4-14-30-3)27(39)32-22-8-6-20(7-9-22)17-42-31-18-36/h6-9,18-19,21,23,26,30H,4-5,10-17H2,1-3H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,41,43)
InChIKeyHZPTTXQLGBCZGP-UHFFFAOYSA-N
XLogP0.90
TPSA175.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.77
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid with MolForge

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Related Compounds

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 131981777
ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 144842630
1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 131981793
N'-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[4-(cyclononylcarbamoyl)piperidin-1-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)hexanediamide
CID 134545072
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
(2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide
CID 163582108
CID 174100537
CID 174100537
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide
CID 156518309
(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
1-[5-[[1-[[5-(carbamoylamino)-1-oxo-1-[4-[[[6-oxo-6-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]hexanoyl]amino]oxymethyl]anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid
CID 123661577

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid?
The IUPAC name of 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid (CID 144831676) is 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid.
What is the SMILES notation for 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid?
The canonical SMILES for 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid is CNCCCC(NC(=O)C(NC(=O)CCC(=O)N1CCC(C(=O)S)CC1)C(C)C)C(=O)Nc1ccc(CONC=O)cc1.
What is the InChIKey of 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid?
The InChIKey is HZPTTXQLGBCZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O7S/c1-19(2)26(34-24(37)10-11-25(38)35-15-12-21(13-16-35)29(41)43)28(40)33-23(5-4-14-30-3)27(39)32-22-8-6-20(7-9-22)17-42-31-18-36/h6-9,18-19,21,23,26,30H,4-5,10-17H2,1-3H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,41,43).
What are the key properties of 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid?
1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid has a molecular weight of 620.77 g/mol, XLogP of 0.90, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid is sourced from PubChem (CID 144831676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).