6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide

C26H45N5O6S2 — CID 144543533

IUPAC6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide
SMILES[H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCC(NC(=O)CCC(C)(C)OCSC)C(N)=O)C1=O
InChIInChI=1S/C26H45N5O6S2/c1-18(27)8-7-15-39-20-16-23(34)31(25(20)36)14-11-21(32)29-13-6-5-9-19(24(28)35)30-22(33)10-12-26(2,3)37-17-38-4/h19-20,27H,5-17H2,1-4H3,(H2,28,35)(H,29,32)(H,30,33)/b27-18+
InChIKeyHPTDEHOHFBSRFE-OVVQPSECSA-N
MW587.81 g/mol
LogP2.21
Rot. Bonds21

About 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide

6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide (PubChem CID 144543533) has the molecular formula C26H45N5O6S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide.

Molecular Properties

Compound Name6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide
PubChem CID144543533
Molecular FormulaC26H45N5O6S2
Molecular Weight587.81 g/mol
Exact Mass587.28
IUPAC Name6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide
SMILES[H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCC(NC(=O)CCC(C)(C)OCSC)C(N)=O)C1=O
InChIInChI=1S/C26H45N5O6S2/c1-18(27)8-7-15-39-20-16-23(34)31(25(20)36)14-11-21(32)29-13-6-5-9-19(24(28)35)30-22(33)10-12-26(2,3)37-17-38-4/h19-20,27H,5-17H2,1-4H3,(H2,28,35)(H,29,32)(H,30,33)/b27-18+
InChIKeyHPTDEHOHFBSRFE-OVVQPSECSA-N
XLogP2.21
TPSA171.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.81
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide with MolForge

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Related Compounds

N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane
CID 144543534
5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide
CID 135291933
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
CID 59567289
N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide
CID 159590631
(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid
CID 121371623
N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide
CID 155356353
2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
CID 70794476
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
CID 126672402
N-[3-(aminomethoxy)-3-methylbutyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 130471010
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic acid
CID 156963498

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide?
The IUPAC name of 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide (CID 144543533) is 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide.
What is the SMILES notation for 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide?
The canonical SMILES for 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide is [H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCC(NC(=O)CCC(C)(C)OCSC)C(N)=O)C1=O.
What is the InChIKey of 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide?
The InChIKey is HPTDEHOHFBSRFE-OVVQPSECSA-N. The full InChI is InChI=1S/C26H45N5O6S2/c1-18(27)8-7-15-39-20-16-23(34)31(25(20)36)14-11-21(32)29-13-6-5-9-19(24(28)35)30-22(33)10-12-26(2,3)37-17-38-4/h19-20,27H,5-17H2,1-4H3,(H2,28,35)(H,29,32)(H,30,33)/b27-18+.
What are the key properties of 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide?
6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide has a molecular weight of 587.81 g/mol, XLogP of 2.21, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide is sourced from PubChem (CID 144543533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).