6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid

C20H29N5O8S — CID 177003187

IUPAC6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H29N5O8S/c26-14(7-8-25-18(30)5-6-19(25)31)21-10-15(27)22-11-16(28)23-12-17(29)24-13-34-9-3-1-2-4-20(32)33/h5-6H,1-4,7-13H2,(H,21,26)(H,22,27)(H,23,28)(H,24,29)(H,32,33)
InChIKeyMXVMMIBFAGMPNS-UHFFFAOYSA-N
MW499.55 g/mol
LogP-1.90
Rot. Bonds17

About 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid

6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid (PubChem CID 177003187) has the molecular formula C20H29N5O8S and a molecular weight of 499.55 g/mol. Its IUPAC name is 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
PubChem CID177003187
Molecular FormulaC20H29N5O8S
Molecular Weight499.55 g/mol
Exact Mass499.17
IUPAC Name6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H29N5O8S/c26-14(7-8-25-18(30)5-6-19(25)31)21-10-15(27)22-11-16(28)23-12-17(29)24-13-34-9-3-1-2-4-20(32)33/h5-6H,1-4,7-13H2,(H,21,26)(H,22,27)(H,23,28)(H,24,29)(H,32,33)
InChIKeyMXVMMIBFAGMPNS-UHFFFAOYSA-N
XLogP-1.90
TPSA191.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
6-[[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 166157806
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 155716788
3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne
CID 144673873
3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid
CID 168749936
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
3-(2,5-dioxopyrrol-1-yl)-N-[3-(trihydroxy-λ4-sulfanyl)propyl]propanamide
CID 163893072
[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
CID 174291535
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
The IUPAC name of 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid (CID 177003187) is 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
The canonical SMILES for 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid is O=C(O)CCCCCSCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
The InChIKey is MXVMMIBFAGMPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O8S/c26-14(7-8-25-18(30)5-6-19(25)31)21-10-15(27)22-11-16(28)23-12-17(29)24-13-34-9-3-1-2-4-20(32)33/h5-6H,1-4,7-13H2,(H,21,26)(H,22,27)(H,23,28)(H,24,29)(H,32,33).
What are the key properties of 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid has a molecular weight of 499.55 g/mol, XLogP of -1.90, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid is sourced from PubChem (CID 177003187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).