ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate

C30H49N3O7S2 — CID 70409110

IUPACethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
SMILESCCOC(=O)[C@H](CCCCCCNC(=O)OC(C)(C)C)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C30H49N3O7S2/c1-8-38-27(36)21(14-11-9-10-12-16-31-28(37)40-30(5,6)7)32-22-20-42-24(23-15-13-17-41-23)18-33(26(22)35)19-25(34)39-29(2,3)4/h13,15,17,21-22,24,32H,8-12,14,16,18-20H2,1-7H3,(H,31,37)/t21-,22-,24-/m0/s1
InChIKeyLBSKWOGAUXBGQE-FIXSFTCYSA-N
MW627.87 g/mol
LogP5.07
Rot. Bonds14

About ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate

ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate (PubChem CID 70409110) has the molecular formula C30H49N3O7S2 and a molecular weight of 627.87 g/mol. Its IUPAC name is ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate.

Molecular Properties

Compound Nameethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
PubChem CID70409110
Molecular FormulaC30H49N3O7S2
Molecular Weight627.87 g/mol
Exact Mass627.30
IUPAC Nameethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
SMILESCCOC(=O)[C@H](CCCCCCNC(=O)OC(C)(C)C)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C30H49N3O7S2/c1-8-38-27(36)21(14-11-9-10-12-16-31-28(37)40-30(5,6)7)32-22-20-42-24(23-15-13-17-41-23)18-33(26(22)35)19-25(34)39-29(2,3)4/h13,15,17,21-22,24,32H,8-12,14,16,18-20H2,1-7H3,(H,31,37)/t21-,22-,24-/m0/s1
InChIKeyLBSKWOGAUXBGQE-FIXSFTCYSA-N
XLogP5.07
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate with MolForge

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Related Compounds

ethyl (2S)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]nonanoate
CID 70410490
ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
CID 14234580
ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate
CID 67935851
(2S)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
CID 67825346
butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 54230584
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid
CID 70416380
2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 143094631
ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate
CID 13454667
2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate
CID 67868448
2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 11856076
ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 67868960
ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 70416341

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
The IUPAC name of ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate (CID 70409110) is ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate.
What is the SMILES notation for ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
The canonical SMILES for ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate is CCOC(=O)[C@H](CCCCCCNC(=O)OC(C)(C)C)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
The InChIKey is LBSKWOGAUXBGQE-FIXSFTCYSA-N. The full InChI is InChI=1S/C30H49N3O7S2/c1-8-38-27(36)21(14-11-9-10-12-16-31-28(37)40-30(5,6)7)32-22-20-42-24(23-15-13-17-41-23)18-33(26(22)35)19-25(34)39-29(2,3)4/h13,15,17,21-22,24,32H,8-12,14,16,18-20H2,1-7H3,(H,31,37)/t21-,22-,24-/m0/s1.
What are the key properties of ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate has a molecular weight of 627.87 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate is sourced from PubChem (CID 70409110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).