ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate

C27H38N2O7S3 — CID 164855449

IUPACethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cc(SCCO)cc(SCCO)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O7S3/c1-5-35-25(33)23(17-19-7-6-10-37-19)28-24(32)22(29-26(34)36-27(2,3)4)15-18-13-20(38-11-8-30)16-21(14-18)39-12-9-31/h6-7,10,13-14,16,22-23,30-31H,5,8-9,11-12,15,17H2,1-4H3,(H,28,32)(H,29,34)/t22-,23-/m0/s1
InChIKeyHHIARDZHGBZCFC-GOTSBHOMSA-N
MW598.81 g/mol
LogP3.64
Rot. Bonds15

About ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate

ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 164855449) has the molecular formula C27H38N2O7S3 and a molecular weight of 598.81 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID164855449
Molecular FormulaC27H38N2O7S3
Molecular Weight598.81 g/mol
Exact Mass598.18
IUPAC Nameethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cc(SCCO)cc(SCCO)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O7S3/c1-5-35-25(33)23(17-19-7-6-10-37-19)28-24(32)22(29-26(34)36-27(2,3)4)15-18-13-20(38-11-8-30)16-21(14-18)39-12-9-31/h6-7,10,13-14,16,22-23,30-31H,5,8-9,11-12,15,17H2,1-4H3,(H,28,32)(H,29,34)/t22-,23-/m0/s1
InChIKeyHHIARDZHGBZCFC-GOTSBHOMSA-N
XLogP3.64
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.81
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate (CID 164855449) is ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate is CCOC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cc(SCCO)cc(SCCO)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is HHIARDZHGBZCFC-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H38N2O7S3/c1-5-35-25(33)23(17-19-7-6-10-37-19)28-24(32)22(29-26(34)36-27(2,3)4)15-18-13-20(38-11-8-30)16-21(14-18)39-12-9-31/h6-7,10,13-14,16,22-23,30-31H,5,8-9,11-12,15,17H2,1-4H3,(H,28,32)(H,29,34)/t22-,23-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate?
ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 598.81 g/mol, XLogP of 3.64, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 164855449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).