N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide

C18H35N5O4 — CID 171843661

IUPACN-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
SMILESCCC(C)(C)NC(=O)CCC(NC)C(=O)NC(CCCNC(N)=O)C(C)=O
InChIInChI=1S/C18H35N5O4/c1-6-18(3,4)23-15(25)10-9-14(20-5)16(26)22-13(12(2)24)8-7-11-21-17(19)27/h13-14,20H,6-11H2,1-5H3,(H,22,26)(H,23,25)(H3,19,21,27)
InChIKeyFECOJMHQAFJRFN-UHFFFAOYSA-N
MW385.51 g/mol
LogP0.18
Rot. Bonds13

About N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide

N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide (PubChem CID 171843661) has the molecular formula C18H35N5O4 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide.

Molecular Properties

Compound NameN-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
PubChem CID171843661
Molecular FormulaC18H35N5O4
Molecular Weight385.51 g/mol
Exact Mass385.27
IUPAC NameN-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
SMILESCCC(C)(C)NC(=O)CCC(NC)C(=O)NC(CCCNC(N)=O)C(C)=O
InChIInChI=1S/C18H35N5O4/c1-6-18(3,4)23-15(25)10-9-14(20-5)16(26)22-13(12(2)24)8-7-11-21-17(19)27/h13-14,20H,6-11H2,1-5H3,(H,22,26)(H,23,25)(H3,19,21,27)
InChIKeyFECOJMHQAFJRFN-UHFFFAOYSA-N
XLogP0.18
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)-N'-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]pentanediamide;ethane
CID 171843511
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
[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
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
CID 139457883
5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
CID 174639174
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 122597124

Frequently Asked Questions

What is the IUPAC name of N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide?
The IUPAC name of N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide (CID 171843661) is N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide.
What is the SMILES notation for N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide?
The canonical SMILES for N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide is CCC(C)(C)NC(=O)CCC(NC)C(=O)NC(CCCNC(N)=O)C(C)=O.
What is the InChIKey of N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide?
The InChIKey is FECOJMHQAFJRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O4/c1-6-18(3,4)23-15(25)10-9-14(20-5)16(26)22-13(12(2)24)8-7-11-21-17(19)27/h13-14,20H,6-11H2,1-5H3,(H,22,26)(H,23,25)(H3,19,21,27).
What are the key properties of N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide?
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide has a molecular weight of 385.51 g/mol, XLogP of 0.18, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide is sourced from PubChem (CID 171843661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).