(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one

C17H34N6O2S — CID 171378155

IUPAC(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)[C@@H](N)CCSC[C@H](N)C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C17H34N6O2S/c1-20-4-8-22(9-5-20)16(24)14(18)3-12-26-13-15(19)17(25)23-10-6-21(2)7-11-23/h14-15H,3-13,18-19H2,1-2H3/t14-,15-/m0/s1
InChIKeyDEBYFJZWZIOGFG-GJZGRUSLSA-N
MW386.57 g/mol
LogP-1.69
Rot. Bonds7

About (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one

(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 171378155) has the molecular formula C17H34N6O2S and a molecular weight of 386.57 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID171378155
Molecular FormulaC17H34N6O2S
Molecular Weight386.57 g/mol
Exact Mass386.25
IUPAC Name(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)[C@@H](N)CCSC[C@H](N)C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C17H34N6O2S/c1-20-4-8-22(9-5-20)16(24)14(18)3-12-26-13-15(19)17(25)23-10-6-21(2)7-11-23/h14-15H,3-13,18-19H2,1-2H3/t14-,15-/m0/s1
InChIKeyDEBYFJZWZIOGFG-GJZGRUSLSA-N
XLogP-1.69
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
CID 104907641
(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
CID 82891712
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
CID 93315574
2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 66232847
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid
CID 175796240
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 69329121
methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate
CID 82892086
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
CID 119838521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one (CID 171378155) is (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one is CN1CCN(C(=O)[C@@H](N)CCSC[C@H](N)C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is DEBYFJZWZIOGFG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H34N6O2S/c1-20-4-8-22(9-5-20)16(24)14(18)3-12-26-13-15(19)17(25)23-10-6-21(2)7-11-23/h14-15H,3-13,18-19H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one?
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 386.57 g/mol, XLogP of -1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 171378155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).