(2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride

C16H39Cl4N7O3 — CID 171378157

IUPAC(2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride
SMILESCN(C)CCNC(=O)[C@@H](N)CCC(=O)NC[C@H](N)C(=O)NCCN(C)C.Cl.Cl.Cl.Cl
InChIInChI=1S/C16H35N7O3.4ClH/c1-22(2)9-7-19-15(25)12(17)5-6-14(24)21-11-13(18)16(26)20-8-10-23(3)4;;;;/h12-13H,5-11,17-18H2,1-4H3,(H,19,25)(H,20,26)(H,21,24);4*1H/t12-,13-;;;;/m0..../s1
InChIKeyMBOONCUNBIQZNI-FDUIRRPTSA-N
MW519.35 g/mol
LogP-1.42
Rot. Bonds13

About (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride

(2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride (PubChem CID 171378157) has the molecular formula C16H39Cl4N7O3 and a molecular weight of 519.35 g/mol. Its IUPAC name is (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride
PubChem CID171378157
Molecular FormulaC16H39Cl4N7O3
Molecular Weight519.35 g/mol
Exact Mass517.19
IUPAC Name(2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride
SMILESCN(C)CCNC(=O)[C@@H](N)CCC(=O)NC[C@H](N)C(=O)NCCN(C)C.Cl.Cl.Cl.Cl
InChIInChI=1S/C16H35N7O3.4ClH/c1-22(2)9-7-19-15(25)12(17)5-6-14(24)21-11-13(18)16(26)20-8-10-23(3)4;;;;/h12-13H,5-11,17-18H2,1-4H3,(H,19,25)(H,20,26)(H,21,24);4*1H/t12-,13-;;;;/m0..../s1
InChIKeyMBOONCUNBIQZNI-FDUIRRPTSA-N
XLogP-1.42
TPSA145.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N'-[2-(dimethylamino)ethyl]pentanediamide
CID 58987538
(2R)-2-amino-N-[2-(dimethylamino)ethyl]propanamide
CID 40614324
2-amino-5-[3-(dimethylamino)propanoylamino]pentanoic acid
CID 87358436
3-(dimethylamino)-N-(2-hydroxy-3-methylbutyl)propanamide
CID 115746120
N-[2-(dimethylamino)ethyl]-3-[methylsulfonyl(propan-2-yl)amino]propanamide
CID 113136060
2-amino-N-[2-[di(propan-2-yl)amino]ethyl]-4-methylsulfonylbutanamide
CID 43098583
(2S)-2-amino-N-[4-(dimethylamino)butyl]hexanamide
CID 103831986
2-amino-N-[2-(dimethylamino)ethyl]acetamide;dihydrochloride
CID 56832115
3-[3-[bis[3-[bis[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 167166577
4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
CID 64888379
(2R)-2-amino-N-[2-[di(propan-2-yl)amino]ethyl]pentanamide
CID 103813236
2,4-diamino-N-[3-(dimethylamino)butyl]butanamide
CID 91339588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride?
The IUPAC name of (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride (CID 171378157) is (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride.
What is the SMILES notation for (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride?
The canonical SMILES for (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride is CN(C)CCNC(=O)[C@@H](N)CCC(=O)NC[C@H](N)C(=O)NCCN(C)C.Cl.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride?
The InChIKey is MBOONCUNBIQZNI-FDUIRRPTSA-N. The full InChI is InChI=1S/C16H35N7O3.4ClH/c1-22(2)9-7-19-15(25)12(17)5-6-14(24)21-11-13(18)16(26)20-8-10-23(3)4;;;;/h12-13H,5-11,17-18H2,1-4H3,(H,19,25)(H,20,26)(H,21,24);4*1H/t12-,13-;;;;/m0..../s1.
What are the key properties of (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride?
(2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride has a molecular weight of 519.35 g/mol, XLogP of -1.42, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N'-[(2S)-2-amino-3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-[2-(dimethylamino)ethyl]pentanediamide;tetrahydrochloride is sourced from PubChem (CID 171378157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).