5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid

C20H36N4O7 — CID 174194150

IUPAC5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(C)(C)C
InChIInChI=1S/C20H36N4O7/c1-12(2)22-14(7-9-17(28)29)19(31)23-13(6-8-16(26)27)18(30)21-11-10-15(25)24-20(3,4)5/h12-14,22H,6-11H2,1-5H3,(H,21,30)(H,23,31)(H,24,25)(H,26,27)(H,28,29)
InChIKeyHZAGUCQFFCWCRJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP-0.01
Rot. Bonds14

About 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid

5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid (PubChem CID 174194150) has the molecular formula C20H36N4O7 and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
PubChem CID174194150
Molecular FormulaC20H36N4O7
Molecular Weight444.53 g/mol
Exact Mass444.26
IUPAC Name5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(C)(C)C
InChIInChI=1S/C20H36N4O7/c1-12(2)22-14(7-9-17(28)29)19(31)23-13(6-8-16(26)27)18(30)21-11-10-15(25)24-20(3,4)5/h12-14,22H,6-11H2,1-5H3,(H,21,30)(H,23,31)(H,24,25)(H,26,27)(H,28,29)
InChIKeyHZAGUCQFFCWCRJ-UHFFFAOYSA-N
XLogP-0.01
TPSA173.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid
CID 166081976
5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 174243666
4-(2-aminopropanoylamino)-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18218343
4-acetamido-5-oxo-5-(3-oxobutylamino)pentanoic acid
CID 89197770
(2S,3S)-2-amino-N-[3-(tert-butylamino)-3-oxopropyl]-3-methylpentanamide
CID 103833053
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104966552
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
(4S)-5-[2-[[(2S)-3-(aziridin-1-yl)-2-(propan-2-ylamino)propanoyl]amino]ethylamino]-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 130293062
4-amino-5-[[4-carboxy-1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264453
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid (CID 174194150) is 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid is CC(C)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(C)(C)C.
What is the InChIKey of 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The InChIKey is HZAGUCQFFCWCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O7/c1-12(2)22-14(7-9-17(28)29)19(31)23-13(6-8-16(26)27)18(30)21-11-10-15(25)24-20(3,4)5/h12-14,22H,6-11H2,1-5H3,(H,21,30)(H,23,31)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid has a molecular weight of 444.53 g/mol, XLogP of -0.01, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 174194150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).