(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide

C19H42N6O2 — CID 163596599

IUPAC(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide
SMILESCNCCCC[C@H](NC)C(=O)NC(CCCN)C(=O)C(C)(C)NCCNC
InChIInChI=1S/C19H42N6O2/c1-19(2,24-14-13-22-4)17(26)15(10-8-11-20)25-18(27)16(23-5)9-6-7-12-21-3/h15-16,21-24H,6-14,20H2,1-5H3,(H,25,27)/t15?,16-/m0/s1
InChIKeyGTZDRFMTSRTADV-LYKKTTPLSA-N
MW386.59 g/mol
LogP-0.66
Rot. Bonds17

About (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide

(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide (PubChem CID 163596599) has the molecular formula C19H42N6O2 and a molecular weight of 386.59 g/mol. Its IUPAC name is (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide.

Molecular Properties

Compound Name(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide
PubChem CID163596599
Molecular FormulaC19H42N6O2
Molecular Weight386.59 g/mol
Exact Mass386.34
IUPAC Name(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide
SMILESCNCCCC[C@H](NC)C(=O)NC(CCCN)C(=O)C(C)(C)NCCNC
InChIInChI=1S/C19H42N6O2/c1-19(2,24-14-13-22-4)17(26)15(10-8-11-20)25-18(27)16(23-5)9-6-7-12-21-3/h15-16,21-24H,6-14,20H2,1-5H3,(H,25,27)/t15?,16-/m0/s1
InChIKeyGTZDRFMTSRTADV-LYKKTTPLSA-N
XLogP-0.66
TPSA120.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.59
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide with MolForge

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Related Compounds

(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
(2S)-6-amino-N-[(5S)-5-[[(2S)-6-amino-2-(methylamino)hexanoyl]amino]-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(ethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-(methylamino)hexanamide
CID 167681648
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate
CID 157301898
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
2-[[2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-2-methyl-4,8-bis(methylamino)octan-3-one
CID 144530213
(2S)-2,5-bis(methylamino)-N-[2-(methylamino)ethyl]pentanamide
CID 59831421
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide?
The IUPAC name of (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide (CID 163596599) is (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide.
What is the SMILES notation for (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide?
The canonical SMILES for (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide is CNCCCC[C@H](NC)C(=O)NC(CCCN)C(=O)C(C)(C)NCCNC.
What is the InChIKey of (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide?
The InChIKey is GTZDRFMTSRTADV-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H42N6O2/c1-19(2,24-14-13-22-4)17(26)15(10-8-11-20)25-18(27)16(23-5)9-6-7-12-21-3/h15-16,21-24H,6-14,20H2,1-5H3,(H,25,27)/t15?,16-/m0/s1.
What are the key properties of (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide?
(2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide has a molecular weight of 386.59 g/mol, XLogP of -0.66, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-amino-6-methyl-6-[2-(methylamino)ethylamino]-5-oxoheptan-4-yl]-2,6-bis(methylamino)hexanamide is sourced from PubChem (CID 163596599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).