5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid

C20H36N4O6S — CID 163494649

IUPAC5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid
SMILESCSC(=O)CCCC(=O)NC(CCCCNC(=O)CCC(NC(C)C)C(=O)O)C(N)=O
InChIInChI=1S/C20H36N4O6S/c1-13(2)23-15(20(29)30)10-11-16(25)22-12-5-4-7-14(19(21)28)24-17(26)8-6-9-18(27)31-3/h13-15,23H,4-12H2,1-3H3,(H2,21,28)(H,22,25)(H,24,26)(H,29,30)
InChIKeyCPQMKGLKTVVCSI-UHFFFAOYSA-N
MW460.60 g/mol
LogP0.53
Rot. Bonds17

About 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid

5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid (PubChem CID 163494649) has the molecular formula C20H36N4O6S and a molecular weight of 460.60 g/mol. Its IUPAC name is 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid
PubChem CID163494649
Molecular FormulaC20H36N4O6S
Molecular Weight460.60 g/mol
Exact Mass460.24
IUPAC Name5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid
SMILESCSC(=O)CCCC(=O)NC(CCCCNC(=O)CCC(NC(C)C)C(=O)O)C(N)=O
InChIInChI=1S/C20H36N4O6S/c1-13(2)23-15(20(29)30)10-11-16(25)22-12-5-4-7-14(19(21)28)24-17(26)8-6-9-18(27)31-3/h13-15,23H,4-12H2,1-3H3,(H2,21,28)(H,22,25)(H,24,26)(H,29,30)
InChIKeyCPQMKGLKTVVCSI-UHFFFAOYSA-N
XLogP0.53
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid
CID 177067624
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
4-methyl-N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]pentanamide
CID 146520641
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
CID 25143771
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid
CID 170149544
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid
CID 168510988
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
5-[2-[2-[2-[2-[2-[2-[(5-carbamoyl-6-methylheptyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propan-2-ylamino)pentanoic acid
CID 176971759

Frequently Asked Questions

What is the IUPAC name of 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid (CID 163494649) is 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid is CSC(=O)CCCC(=O)NC(CCCCNC(=O)CCC(NC(C)C)C(=O)O)C(N)=O.
What is the InChIKey of 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is CPQMKGLKTVVCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O6S/c1-13(2)23-15(20(29)30)10-11-16(25)22-12-5-4-7-14(19(21)28)24-17(26)8-6-9-18(27)31-3/h13-15,23H,4-12H2,1-3H3,(H2,21,28)(H,22,25)(H,24,26)(H,29,30).
What are the key properties of 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid?
5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 460.60 g/mol, XLogP of 0.53, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 163494649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).