(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one

C31H60N10O5S4 — CID 160988457

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCN1CCN(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N2CCN(C)CC2)CC1.N[C@@H](CSSC[C@H](N)C(=O)N1CCOCC1)C(=O)N1CCCCC1
InChIInChI=1S/C16H32N6O2S2.C15H28N4O3S2/c1-19-3-7-21(8-4-19)15(23)13(17)11-25-26-12-14(18)16(24)22-9-5-20(2)6-10-22;16-12(14(20)18-4-2-1-3-5-18)10-23-24-11-13(17)15(21)19-6-8-22-9-7-19/h13-14H,3-12,17-18H2,1-2H3;12-13H,1-11,16-17H2/t13-,14-;12-,13-/m00/s1
InChIKeyTUHJGVAIBCABKY-SEFOZHBFSA-N
MW781.15 g/mol
LogP-1.54
Rot. Bonds14

About (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one

(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 160988457) has the molecular formula C31H60N10O5S4 and a molecular weight of 781.15 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID160988457
Molecular FormulaC31H60N10O5S4
Molecular Weight781.15 g/mol
Exact Mass780.36
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCN1CCN(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N2CCN(C)CC2)CC1.N[C@@H](CSSC[C@H](N)C(=O)N1CCOCC1)C(=O)N1CCCCC1
InChIInChI=1S/C16H32N6O2S2.C15H28N4O3S2/c1-19-3-7-21(8-4-19)15(23)13(17)11-25-26-12-14(18)16(24)22-9-5-20(2)6-10-22;16-12(14(20)18-4-2-1-3-5-18)10-23-24-11-13(17)15(21)19-6-8-22-9-7-19/h13-14H,3-12,17-18H2,1-2H3;12-13H,1-11,16-17H2/t13-,14-;12-,13-/m00/s1
InChIKeyTUHJGVAIBCABKY-SEFOZHBFSA-N
XLogP-1.54
TPSA201.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.15
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

Me-Cys(1)-piperidide.Me-Cys(1)-morpholide
CID 90264471
H-Cys(1)-NEt2.H-Cys(1)-NEt2.H-Cys(2)-piperazino(4-Me).H-Cys(2)-piperazino(4-Me).H-Cys(3)-NMe2.H-Cys(3)-NMe2.H-Cys(4)-piperidide.H-Cys(4)-piperidide.H-Cys(5)-morpholide.H-Cys(5)-piperidide.H-Cys(6)-pyrrolidide.H-Cys(6)-pyrrolidide
CID 159092843
(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one;methane
CID 160498222

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one (CID 160988457) is (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one is CN1CCN(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N2CCN(C)CC2)CC1.N[C@@H](CSSC[C@H](N)C(=O)N1CCOCC1)C(=O)N1CCCCC1.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is TUHJGVAIBCABKY-SEFOZHBFSA-N. The full InChI is InChI=1S/C16H32N6O2S2.C15H28N4O3S2/c1-19-3-7-21(8-4-19)15(23)13(17)11-25-26-12-14(18)16(24)22-9-5-20(2)6-10-22;16-12(14(20)18-4-2-1-3-5-18)10-23-24-11-13(17)15(21)19-6-8-22-9-7-19/h13-14H,3-12,17-18H2,1-2H3;12-13H,1-11,16-17H2/t13-,14-;12-,13-/m00/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 781.15 g/mol, XLogP of -1.54, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one;(2R)-2-amino-3-[[(2R)-2-amino-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 160988457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).