5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane

C21H35N5O7 — CID 156647066

IUPAC5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
SMILESCCC.NC(=O)NCCCC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C18H27N5O7.C3H8/c19-18(30)20-9-4-5-12(17(28)29)22-14(25)11-21-13(24)6-2-1-3-10-23-15(26)7-8-16(23)27;1-3-2/h7-8,12H,1-6,9-11H2,(H,21,24)(H,22,25)(H,28,29)(H3,19,20,30);3H2,1-2H3
InChIKeyWGZOYHWZVMEZLS-UHFFFAOYSA-N
MW469.54 g/mol
LogP0.02
Rot. Bonds14

About 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane

5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane (PubChem CID 156647066) has the molecular formula C21H35N5O7 and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
PubChem CID156647066
Molecular FormulaC21H35N5O7
Molecular Weight469.54 g/mol
Exact Mass469.25
IUPAC Name5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
SMILESCCC.NC(=O)NCCCC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C18H27N5O7.C3H8/c19-18(30)20-9-4-5-12(17(28)29)22-14(25)11-21-13(24)6-2-1-3-10-23-15(26)7-8-16(23)27;1-3-2/h7-8,12H,1-6,9-11H2,(H,21,24)(H,22,25)(H,28,29)(H3,19,20,30);3H2,1-2H3
InChIKeyWGZOYHWZVMEZLS-UHFFFAOYSA-N
XLogP0.02
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane with MolForge

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Related Compounds

N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 69466849
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetamide
CID 154936809
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 155302718
acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 167499696

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane?
The IUPAC name of 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane (CID 156647066) is 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane.
What is the SMILES notation for 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane?
The canonical SMILES for 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane is CCC.NC(=O)NCCCC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane?
The InChIKey is WGZOYHWZVMEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O7.C3H8/c19-18(30)20-9-4-5-12(17(28)29)22-14(25)11-21-13(24)6-2-1-3-10-23-15(26)7-8-16(23)27;1-3-2/h7-8,12H,1-6,9-11H2,(H,21,24)(H,22,25)(H,28,29)(H3,19,20,30);3H2,1-2H3.
What are the key properties of 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane?
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane has a molecular weight of 469.54 g/mol, XLogP of 0.02, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane is sourced from PubChem (CID 156647066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).