(2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide

C16H34N4O2S2 — CID 76684252

IUPAC(2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide
SMILESCCN(CC)C(=O)[C@H](CSSC[C@H](NC)C(=O)N(CC)CC)NC
InChIInChI=1S/C16H34N4O2S2/c1-7-19(8-2)15(21)13(17-5)11-23-24-12-14(18-6)16(22)20(9-3)10-4/h13-14,17-18H,7-12H2,1-6H3/t13-,14-/m0/s1
InChIKeySQQHFNYTZXRQKG-KBPBESRZSA-N
MW378.61 g/mol
LogP1.28
Rot. Bonds13

About (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide

(2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide (PubChem CID 76684252) has the molecular formula C16H34N4O2S2 and a molecular weight of 378.61 g/mol. Its IUPAC name is (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide
PubChem CID76684252
Molecular FormulaC16H34N4O2S2
Molecular Weight378.61 g/mol
Exact Mass378.21
IUPAC Name(2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide
SMILESCCN(CC)C(=O)[C@H](CSSC[C@H](NC)C(=O)N(CC)CC)NC
InChIInChI=1S/C16H34N4O2S2/c1-7-19(8-2)15(21)13(17-5)11-23-24-12-14(18-6)16(22)20(9-3)10-4/h13-14,17-18H,7-12H2,1-6H3/t13-,14-/m0/s1
InChIKeySQQHFNYTZXRQKG-KBPBESRZSA-N
XLogP1.28
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide?
The IUPAC name of (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide (CID 76684252) is (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide?
The canonical SMILES for (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide is CCN(CC)C(=O)[C@H](CSSC[C@H](NC)C(=O)N(CC)CC)NC.
What is the InChIKey of (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide?
The InChIKey is SQQHFNYTZXRQKG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H34N4O2S2/c1-7-19(8-2)15(21)13(17-5)11-23-24-12-14(18-6)16(22)20(9-3)10-4/h13-14,17-18H,7-12H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide?
(2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide has a molecular weight of 378.61 g/mol, XLogP of 1.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-3-(diethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-N,N-diethyl-2-(methylamino)propanamide is sourced from PubChem (CID 76684252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).