(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide

C14H30N6O3 — CID 59839930

IUPAC(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide
SMILESCNCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)NCCNC)C(N)=O
InChIInChI=1S/C14H30N6O3/c1-17-7-3-4-10(15)14(23)20-11(13(16)22)5-6-12(21)19-9-8-18-2/h10-11,17-18H,3-9,15H2,1-2H3,(H2,16,22)(H,19,21)(H,20,23)/t10-,11+/m1/s1
InChIKeyMOPJJSFOUYTEJE-MNOVXSKESA-N
MW330.43 g/mol
LogP-2.60
Rot. Bonds13

About (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide

(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide (PubChem CID 59839930) has the molecular formula C14H30N6O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide
PubChem CID59839930
Molecular FormulaC14H30N6O3
Molecular Weight330.43 g/mol
Exact Mass330.24
IUPAC Name(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide
SMILESCNCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)NCCNC)C(N)=O
InChIInChI=1S/C14H30N6O3/c1-17-7-3-4-10(15)14(23)20-11(13(16)22)5-6-12(21)19-9-8-18-2/h10-11,17-18H,3-9,15H2,1-2H3,(H2,16,22)(H,19,21)(H,20,23)/t10-,11+/m1/s1
InChIKeyMOPJJSFOUYTEJE-MNOVXSKESA-N
XLogP-2.60
TPSA151.37 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-N'-(6-oxohexyl)pentanediamide
CID 173333706
[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid
CID 138591665
(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane
CID 144745680
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
CID 25143771
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 24886249
(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
CID 59033718
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
(2S)-5-amino-2-[[(2S)-2-amino-5-(ethylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 87920148
4-(methylamino)-N-[2-(2-methylpropanoylamino)ethyl]butanamide;hydrochloride
CID 119687959
(2R)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 174965044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide?
The IUPAC name of (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide (CID 59839930) is (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide is CNCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)NCCNC)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide?
The InChIKey is MOPJJSFOUYTEJE-MNOVXSKESA-N. The full InChI is InChI=1S/C14H30N6O3/c1-17-7-3-4-10(15)14(23)20-11(13(16)22)5-6-12(21)19-9-8-18-2/h10-11,17-18H,3-9,15H2,1-2H3,(H2,16,22)(H,19,21)(H,20,23)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide?
(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide has a molecular weight of 330.43 g/mol, XLogP of -2.60, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide is sourced from PubChem (CID 59839930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).