N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide

C21H39N5O5 — CID 139457883

IUPACN-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
SMILESCCC(CC)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(C)=O
InChIInChI=1S/C21H39N5O5/c1-4-16(5-2)20(30)23-12-8-6-7-11-18(28)25-14-19(29)26-17(15(3)27)10-9-13-24-21(22)31/h16-17H,4-14H2,1-3H3,(H,23,30)(H,25,28)(H,26,29)(H3,22,24,31)
InChIKeyMBYUYLAEHHBHPT-UHFFFAOYSA-N
MW441.57 g/mol
LogP0.74
Rot. Bonds17

About N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide

N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide (PubChem CID 139457883) has the molecular formula C21H39N5O5 and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide.

Molecular Properties

Compound NameN-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
PubChem CID139457883
Molecular FormulaC21H39N5O5
Molecular Weight441.57 g/mol
Exact Mass441.30
IUPAC NameN-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
SMILESCCC(CC)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(C)=O
InChIInChI=1S/C21H39N5O5/c1-4-16(5-2)20(30)23-12-8-6-7-11-18(28)25-14-19(29)26-17(15(3)27)10-9-13-24-21(22)31/h16-17H,4-14H2,1-3H3,(H,23,30)(H,25,28)(H,26,29)(H3,22,24,31)
InChIKeyMBYUYLAEHHBHPT-UHFFFAOYSA-N
XLogP0.74
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide with MolForge

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Related Compounds

6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
CID 139458300
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 130295738
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetamide
CID 154936809
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate
CID 129102073

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide?
The IUPAC name of N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide (CID 139457883) is N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide.
What is the SMILES notation for N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide?
The canonical SMILES for N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide is CCC(CC)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(C)=O.
What is the InChIKey of N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide?
The InChIKey is MBYUYLAEHHBHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O5/c1-4-16(5-2)20(30)23-12-8-6-7-11-18(28)25-14-19(29)26-17(15(3)27)10-9-13-24-21(22)31/h16-17H,4-14H2,1-3H3,(H,23,30)(H,25,28)(H,26,29)(H3,22,24,31).
What are the key properties of N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide?
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide has a molecular weight of 441.57 g/mol, XLogP of 0.74, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide is sourced from PubChem (CID 139457883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).