6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide

C32H55N9O10S3 — CID 89375518

IUPAC6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide
SMILESCCNC(=O)C(CCCCNC(=O)CCNC(=O)NCCSSCCNC(C)=O)NC(=O)CCN1C(=O)CC(SCC(NC(C)=O)C(=O)NCCO)C1=O
InChIInChI=1S/C32H55N9O10S3/c1-4-33-29(48)23(7-5-6-10-35-26(45)8-11-37-32(51)38-14-18-54-53-17-13-34-21(2)43)40-27(46)9-15-41-28(47)19-25(31(41)50)52-20-24(39-22(3)44)30(49)36-12-16-42/h23-25,42H,4-20H2,1-3H3,(H,33,48)(H,34,43)(H,35,45)(H,36,49)(H,39,44)(H,40,46)(H2,37,38,51)
InChIKeySQSHGGHNEDEDOW-UHFFFAOYSA-N
MW822.05 g/mol
LogP-2.04
Rot. Bonds28

About 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide

6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide (PubChem CID 89375518) has the molecular formula C32H55N9O10S3 and a molecular weight of 822.05 g/mol. Its IUPAC name is 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide.

Molecular Properties

Compound Name6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide
PubChem CID89375518
Molecular FormulaC32H55N9O10S3
Molecular Weight822.05 g/mol
Exact Mass821.32
IUPAC Name6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide
SMILESCCNC(=O)C(CCCCNC(=O)CCNC(=O)NCCSSCCNC(C)=O)NC(=O)CCN1C(=O)CC(SCC(NC(C)=O)C(=O)NCCO)C1=O
InChIInChI=1S/C32H55N9O10S3/c1-4-33-29(48)23(7-5-6-10-35-26(45)8-11-37-32(51)38-14-18-54-53-17-13-34-21(2)43)40-27(46)9-15-41-28(47)19-25(31(41)50)52-20-24(39-22(3)44)30(49)36-12-16-42/h23-25,42H,4-20H2,1-3H3,(H,33,48)(H,34,43)(H,35,45)(H,36,49)(H,39,44)(H,40,46)(H2,37,38,51)
InChIKeySQSHGGHNEDEDOW-UHFFFAOYSA-N
XLogP-2.04
TPSA273.34 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.05
LogP ≤ 5-2.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide with MolForge

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Related Compounds

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
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
1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[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-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate
CID 91469098
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
(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
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
(5R)-5-acetamido-6-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[(2R)-1-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[[(2R)-1-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3,6-dioxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]-4-oxohexanamide;(2S)-2,6-bis[(2-methoxyacetyl)amino]-N-(2-oxopropyl)hexanamide;N-[(3S)-2,5-dioxoheptan-3-yl]-3-[2-[2-[2-(5-methoxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 161142097
cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 158153023
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
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
N-(5-acetamidopentyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58519834
6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide
CID 144543533

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide?
The IUPAC name of 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide (CID 89375518) is 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide.
What is the SMILES notation for 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide?
The canonical SMILES for 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide is CCNC(=O)C(CCCCNC(=O)CCNC(=O)NCCSSCCNC(C)=O)NC(=O)CCN1C(=O)CC(SCC(NC(C)=O)C(=O)NCCO)C1=O.
What is the InChIKey of 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide?
The InChIKey is SQSHGGHNEDEDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N9O10S3/c1-4-33-29(48)23(7-5-6-10-35-26(45)8-11-37-32(51)38-14-18-54-53-17-13-34-21(2)43)40-27(46)9-15-41-28(47)19-25(31(41)50)52-20-24(39-22(3)44)30(49)36-12-16-42/h23-25,42H,4-20H2,1-3H3,(H,33,48)(H,34,43)(H,35,45)(H,36,49)(H,39,44)(H,40,46)(H2,37,38,51).
What are the key properties of 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide?
6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide has a molecular weight of 822.05 g/mol, XLogP of -2.04, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide is sourced from PubChem (CID 89375518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).