(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one

C16H30N4O4S2 — CID 76684343

IUPAC(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N1CCOCC1)C(=O)N1CCOCC1
InChIInChI=1S/C16H30N4O4S2/c1-17-13(15(21)19-3-7-23-8-4-19)11-25-26-12-14(18-2)16(22)20-5-9-24-10-6-20/h13-14,17-18H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyJJTOCFVDMJFYLB-KBPBESRZSA-N
MW406.57 g/mol
LogP-0.74
Rot. Bonds9

About (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one

(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 76684343) has the molecular formula C16H30N4O4S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID76684343
Molecular FormulaC16H30N4O4S2
Molecular Weight406.57 g/mol
Exact Mass406.17
IUPAC Name(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N1CCOCC1)C(=O)N1CCOCC1
InChIInChI=1S/C16H30N4O4S2/c1-17-13(15(21)19-3-7-23-8-4-19)11-25-26-12-14(18-2)16(22)20-5-9-24-10-6-20/h13-14,17-18H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyJJTOCFVDMJFYLB-KBPBESRZSA-N
XLogP-0.74
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one
CID 76684249
H-Cys(1)-morpholide.H-Cys(1)-morpholide.2HCl
CID 155549993
3-methyl-4-(3-morpholin-4-ylpropyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383077
N-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-sulfanylpropanamide
CID 177680757
1-(Morpholin-4-yl)-2-(piperazin-1-yl)propan-1-one
CID 16769381
morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate
CID 135051117
2-Morpholin-4-yl-1-piperazin-1-ylpropan-1-one
CID 24693653
N-[(2R)-1-morpholin-4-yl-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952536
(6R)-3-methyl-6-[[[(2R)-5-methyl-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione
CID 57956217
N-[(2R)-1-morpholin-4-yl-3-nitrososulfanyl-1-oxopropan-2-yl]acetamide
CID 87675212
2-formamido-3-[[1-[(2-formamido-2-morpholin-4-ylethyl)amino]-1-oxopropan-2-yl]disulfanyl]-N-(1-morpholin-4-ylethyl)propanamide
CID 88204109
2-formamido-3-[[3-[(2-formamido-2-morpholin-4-ylethyl)amino]-3-oxopropyl]disulfanyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 88204111

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one (CID 76684343) is (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one is CN[C@@H](CSSC[C@H](NC)C(=O)N1CCOCC1)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is JJTOCFVDMJFYLB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30N4O4S2/c1-17-13(15(21)19-3-7-23-8-4-19)11-25-26-12-14(18-2)16(22)20-5-9-24-10-6-20/h13-14,17-18H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one?
(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 406.57 g/mol, XLogP of -0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 76684343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).