tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate

C30H56N2O8S2 — CID 10371902

IUPACtert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CCC(=O)OC(C)(C)C)CSSC[C@H](CCC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H56N2O8S2/c1-27(2,3)37-23(33)17-15-21(31(13)25(35)39-29(7,8)9)19-41-42-20-22(16-18-24(34)38-28(4,5)6)32(14)26(36)40-30(10,11)12/h21-22H,15-20H2,1-14H3/t21-,22-/m0/s1
InChIKeyACXXHPJVNCWUFX-VXKWHMMOSA-N
MW636.92 g/mol
LogP7.08
Rot. Bonds13

About tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate

tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate (PubChem CID 10371902) has the molecular formula C30H56N2O8S2 and a molecular weight of 636.92 g/mol. Its IUPAC name is tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate
PubChem CID10371902
Molecular FormulaC30H56N2O8S2
Molecular Weight636.92 g/mol
Exact Mass636.35
IUPAC Nametert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CCC(=O)OC(C)(C)C)CSSC[C@H](CCC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H56N2O8S2/c1-27(2,3)37-23(33)17-15-21(31(13)25(35)39-29(7,8)9)19-41-42-20-22(16-18-24(34)38-28(4,5)6)32(14)26(36)40-30(10,11)12/h21-22H,15-20H2,1-14H3/t21-,22-/m0/s1
InChIKeyACXXHPJVNCWUFX-VXKWHMMOSA-N
XLogP7.08
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 57.08
H-Bond Donors ≤ 50
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate?
The IUPAC name of tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate (CID 10371902) is tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate?
The canonical SMILES for tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate is CN(C(=O)OC(C)(C)C)[C@@H](CCC(=O)OC(C)(C)C)CSSC[C@H](CCC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate?
The InChIKey is ACXXHPJVNCWUFX-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H56N2O8S2/c1-27(2,3)37-23(33)17-15-21(31(13)25(35)39-29(7,8)9)19-41-42-20-22(16-18-24(34)38-28(4,5)6)32(14)26(36)40-30(10,11)12/h21-22H,15-20H2,1-14H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate?
tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate has a molecular weight of 636.92 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate is sourced from PubChem (CID 10371902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).