(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

C30H66N10O4 — CID 160758777

IUPAC(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
SMILESCNCCCC[C@H](NC)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC)NC)C(N)=O.CNCCCC[C@H](NC)C(N)=O
InChIInChI=1S/C22H47N7O3.C8H19N3O/c1-24-14-8-5-12-18(26-3)21(31)28-16-10-7-11-17(20(23)30)29-22(32)19(27-4)13-6-9-15-25-2;1-10-6-4-3-5-7(11-2)8(9)12/h17-19,24-27H,5-16H2,1-4H3,(H2,23,30)(H,28,31)(H,29,32);7,10-11H,3-6H2,1-2H3,(H2,9,12)/t17-,18-,19-;7-/m00/s1
InChIKeyRXTXLEOKEGJYLS-FIYGLDPJSA-N
MW630.92 g/mol
LogP-1.35
Rot. Bonds28

About (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

(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 (PubChem CID 160758777) has the molecular formula C30H66N10O4 and a molecular weight of 630.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160758777
Molecular FormulaC30H66N10O4
Molecular Weight630.92 g/mol
Exact Mass630.53
IUPAC Name(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
SMILESCNCCCC[C@H](NC)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC)NC)C(N)=O.CNCCCC[C@H](NC)C(N)=O
InChIInChI=1S/C22H47N7O3.C8H19N3O/c1-24-14-8-5-12-18(26-3)21(31)28-16-10-7-11-17(20(23)30)29-22(32)19(27-4)13-6-9-15-25-2;1-10-6-4-3-5-7(11-2)8(9)12/h17-19,24-27H,5-16H2,1-4H3,(H2,23,30)(H,28,31)(H,29,32);7,10-11H,3-6H2,1-2H3,(H2,9,12)/t17-,18-,19-;7-/m00/s1
InChIKeyRXTXLEOKEGJYLS-FIYGLDPJSA-N
XLogP-1.35
TPSA216.56 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.92
LogP ≤ 5-1.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
(2S)-2,5-bis(methylamino)-N-[2-(methylamino)ethyl]pentanamide
CID 59831421
(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
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate
CID 157301898
(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide
CID 59839919
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCCC[C@H](NC)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC)NC)C(N)=O.CNCCCC[C@H](NC)C(N)=O.
What is the InChIKey of (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?
The InChIKey is RXTXLEOKEGJYLS-FIYGLDPJSA-N. The full InChI is InChI=1S/C22H47N7O3.C8H19N3O/c1-24-14-8-5-12-18(26-3)21(31)28-16-10-7-11-17(20(23)30)29-22(32)19(27-4)13-6-9-15-25-2;1-10-6-4-3-5-7(11-2)8(9)12/h17-19,24-27H,5-16H2,1-4H3,(H2,23,30)(H,28,31)(H,29,32);7,10-11H,3-6H2,1-2H3,(H2,9,12)/t17-,18-,19-;7-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 630.92 g/mol, XLogP of -1.35, 28 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160758777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).