(2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide

C18H34N4O6S — CID 59464938

IUPAC(2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCC[C@H](NC(C)=O)C(=O)N[C@H](CC)C(=O)N[C@@H](CS)C(=O)NCCOCCOC
InChIInChI=1S/C18H34N4O6S/c1-5-13(20-12(3)23)17(25)21-14(6-2)18(26)22-15(11-29)16(24)19-7-8-28-10-9-27-4/h13-15,29H,5-11H2,1-4H3,(H,19,24)(H,20,23)(H,21,25)(H,22,26)/t13-,14+,15-/m0/s1
InChIKeyLCBXFPFKXVLEPU-ZNMIVQPWSA-N
MW434.56 g/mol
LogP-1.01
Rot. Bonds15

About (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide

(2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide (PubChem CID 59464938) has the molecular formula C18H34N4O6S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide
PubChem CID59464938
Molecular FormulaC18H34N4O6S
Molecular Weight434.56 g/mol
Exact Mass434.22
IUPAC Name(2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCC[C@H](NC(C)=O)C(=O)N[C@H](CC)C(=O)N[C@@H](CS)C(=O)NCCOCCOC
InChIInChI=1S/C18H34N4O6S/c1-5-13(20-12(3)23)17(25)21-14(6-2)18(26)22-15(11-29)16(24)19-7-8-28-10-9-27-4/h13-15,29H,5-11H2,1-4H3,(H,19,24)(H,20,23)(H,21,25)(H,22,26)/t13-,14+,15-/m0/s1
InChIKeyLCBXFPFKXVLEPU-ZNMIVQPWSA-N
XLogP-1.01
TPSA134.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide (CID 59464938) is (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide is CC[C@H](NC(C)=O)C(=O)N[C@H](CC)C(=O)N[C@@H](CS)C(=O)NCCOCCOC.
What is the InChIKey of (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The InChIKey is LCBXFPFKXVLEPU-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H34N4O6S/c1-5-13(20-12(3)23)17(25)21-14(6-2)18(26)22-15(11-29)16(24)19-7-8-28-10-9-27-4/h13-15,29H,5-11H2,1-4H3,(H,19,24)(H,20,23)(H,21,25)(H,22,26)/t13-,14+,15-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
(2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide has a molecular weight of 434.56 g/mol, XLogP of -1.01, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2R)-1-[[(2R)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 59464938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).