(2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide

C35H56N6O8S — CID 135188506

IUPAC(2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide
SMILESCCSCCC(=O)NCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C35H56N6O8S/c1-5-50-23-17-28(43)37-18-9-6-7-10-20-38-33(48)26(12-8-11-19-36-27(42)15-21-40-30(45)13-14-31(40)46)39-29(44)16-22-41-32(47)24-25(34(41)49)35(2,3)4/h13-14,25-26H,5-12,15-24H2,1-4H3,(H,36,42)(H,37,43)(H,38,48)(H,39,44)/t25?,26-/m0/s1
InChIKeyZIXALNYHZWYIKE-AMVUTOCUSA-N
MW720.93 g/mol
LogP1.82
Rot. Bonds24

About (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide

(2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide (PubChem CID 135188506) has the molecular formula C35H56N6O8S and a molecular weight of 720.93 g/mol. Its IUPAC name is (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide
PubChem CID135188506
Molecular FormulaC35H56N6O8S
Molecular Weight720.93 g/mol
Exact Mass720.39
IUPAC Name(2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide
SMILESCCSCCC(=O)NCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C35H56N6O8S/c1-5-50-23-17-28(43)37-18-9-6-7-10-20-38-33(48)26(12-8-11-19-36-27(42)15-21-40-30(45)13-14-31(40)46)39-29(44)16-22-41-32(47)24-25(34(41)49)35(2,3)4/h13-14,25-26H,5-12,15-24H2,1-4H3,(H,36,42)(H,37,43)(H,38,48)(H,39,44)/t25?,26-/m0/s1
InChIKeyZIXALNYHZWYIKE-AMVUTOCUSA-N
XLogP1.82
TPSA191.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.93
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide with MolForge

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Related Compounds

(2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide
CID 147420204
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 158153023
tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170261737
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
methane;methanethiol;2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate;2-(2-methoxyethoxy)ethyl N-[6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate;phosphane
CID 160888632
2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide
CID 177058128
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide
CID 145127897
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate
CID 58480607
N-[3-[1-[3-[[2-[[2-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]-2,6-diaminohexanamide
CID 89375510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide?
The IUPAC name of (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide (CID 135188506) is (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide.
What is the SMILES notation for (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide?
The canonical SMILES for (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide is CCSCCC(=O)NCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O.
What is the InChIKey of (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide?
The InChIKey is ZIXALNYHZWYIKE-AMVUTOCUSA-N. The full InChI is InChI=1S/C35H56N6O8S/c1-5-50-23-17-28(43)37-18-9-6-7-10-20-38-33(48)26(12-8-11-19-36-27(42)15-21-40-30(45)13-14-31(40)46)39-29(44)16-22-41-32(47)24-25(34(41)49)35(2,3)4/h13-14,25-26H,5-12,15-24H2,1-4H3,(H,36,42)(H,37,43)(H,38,48)(H,39,44)/t25?,26-/m0/s1.
What are the key properties of (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide?
(2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide has a molecular weight of 720.93 g/mol, XLogP of 1.82, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide is sourced from PubChem (CID 135188506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).