ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate

C24H34N4O8S6 — CID 88907418

IUPACethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1ccc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)cc1
InChIInChI=1S/C24H34N4O8S6/c1-3-35-21(31)17(11-39-41-23(33)15(25)9-37)27-19(29)13-5-7-14(8-6-13)20(30)28-18(22(32)36-4-2)12-40-42-24(34)16(26)10-38/h5-8,15-18,37-38H,3-4,9-12,25-26H2,1-2H3,(H,27,29)(H,28,30)/t15-,16-,17?,18?/m0/s1
InChIKeyKFBMSAMYNWWCOS-VYMRPNJYSA-N
MW698.96 g/mol
LogP1.34
Rot. Bonds18

About ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate

ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate (PubChem CID 88907418) has the molecular formula C24H34N4O8S6 and a molecular weight of 698.96 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate
PubChem CID88907418
Molecular FormulaC24H34N4O8S6
Molecular Weight698.96 g/mol
Exact Mass698.07
IUPAC Nameethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1ccc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)cc1
InChIInChI=1S/C24H34N4O8S6/c1-3-35-21(31)17(11-39-41-23(33)15(25)9-37)27-19(29)13-5-7-14(8-6-13)20(30)28-18(22(32)36-4-2)12-40-42-24(34)16(26)10-38/h5-8,15-18,37-38H,3-4,9-12,25-26H2,1-2H3,(H,27,29)(H,28,30)/t15-,16-,17?,18?/m0/s1
InChIKeyKFBMSAMYNWWCOS-VYMRPNJYSA-N
XLogP1.34
TPSA196.98 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.96
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate
CID 88907410
ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]propanoate
CID 88907279
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid
CID 88907362
methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate
CID 88907267
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 71498091
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate (CID 88907418) is ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate is CCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1ccc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate?
The InChIKey is KFBMSAMYNWWCOS-VYMRPNJYSA-N. The full InChI is InChI=1S/C24H34N4O8S6/c1-3-35-21(31)17(11-39-41-23(33)15(25)9-37)27-19(29)13-5-7-14(8-6-13)20(30)28-18(22(32)36-4-2)12-40-42-24(34)16(26)10-38/h5-8,15-18,37-38H,3-4,9-12,25-26H2,1-2H3,(H,27,29)(H,28,30)/t15-,16-,17?,18?/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate?
ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate has a molecular weight of 698.96 g/mol, XLogP of 1.34, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[4-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 88907418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).