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

C31H62N6O6 — CID 171843511

IUPACN-[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
SMILESCC.CNC(CCC(=O)NC(C)(C)CCOC(C)(C)C)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C29H56N6O6.C2H6/c1-18(2)23(26(39)33-20(24(37)19(3)4)12-11-16-32-27(30)40)34-25(38)21(31-10)13-14-22(36)35-29(8,9)15-17-41-28(5,6)7;1-2/h18-21,23,31H,11-17H2,1-10H3,(H,33,39)(H,34,38)(H,35,36)(H3,30,32,40);1-2H3
InChIKeyOYUGFAHSIRTUMA-UHFFFAOYSA-N
MW614.87 g/mol
LogP2.78
Rot. Bonds19

About 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

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 (PubChem CID 171843511) has the molecular formula C31H62N6O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171843511
Molecular FormulaC31H62N6O6
Molecular Weight614.87 g/mol
Exact Mass614.47
IUPAC NameN-[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
SMILESCC.CNC(CCC(=O)NC(C)(C)CCOC(C)(C)C)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C29H56N6O6.C2H6/c1-18(2)23(26(39)33-20(24(37)19(3)4)12-11-16-32-27(30)40)34-25(38)21(31-10)13-14-22(36)35-29(8,9)15-17-41-28(5,6)7;1-2/h18-21,23,31H,11-17H2,1-10H3,(H,33,39)(H,34,38)(H,35,36)(H3,30,32,40);1-2H3
InChIKeyOYUGFAHSIRTUMA-UHFFFAOYSA-N
XLogP2.78
TPSA180.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
CID 171843661
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-[[(2S)-2-(methylsulfanylamino)-3-(propan-2-ylamino)propanoyl]amino]butanamide
CID 155453295
6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 153350043
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CNC(CCC(=O)NC(C)(C)CCOC(C)(C)C)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is OYUGFAHSIRTUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N6O6.C2H6/c1-18(2)23(26(39)33-20(24(37)19(3)4)12-11-16-32-27(30)40)34-25(38)21(31-10)13-14-22(36)35-29(8,9)15-17-41-28(5,6)7;1-2/h18-21,23,31H,11-17H2,1-10H3,(H,33,39)(H,34,38)(H,35,36)(H3,30,32,40);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 614.87 g/mol, XLogP of 2.78, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171843511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).