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

C28H52N2O8S2 — CID 10077449

IUPACtert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](CSSC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H52N2O8S2/c1-25(2,3)35-21(31)15-13-19(29-23(33)37-27(7,8)9)17-39-40-18-20(30-24(34)38-28(10,11)12)14-16-22(32)36-26(4,5)6/h19-20H,13-18H2,1-12H3,(H,29,33)(H,30,34)/t19-,20-/m0/s1
InChIKeyNAWBWWFLNKTAQE-PMACEKPBSA-N
MW608.86 g/mol
LogP6.40
Rot. Bonds13

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

tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate (PubChem CID 10077449) has the molecular formula C28H52N2O8S2 and a molecular weight of 608.86 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate
PubChem CID10077449
Molecular FormulaC28H52N2O8S2
Molecular Weight608.86 g/mol
Exact Mass608.32
IUPAC Nametert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](CSSC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H52N2O8S2/c1-25(2,3)35-21(31)15-13-19(29-23(33)37-27(7,8)9)17-39-40-18-20(30-24(34)38-28(10,11)12)14-16-22(32)36-26(4,5)6/h19-20H,13-18H2,1-12H3,(H,29,33)(H,30,34)/t19-,20-/m0/s1
InChIKeyNAWBWWFLNKTAQE-PMACEKPBSA-N
XLogP6.40
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 56.40
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate?
The IUPAC name of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate (CID 10077449) is tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate?
The canonical SMILES for tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate is CC(C)(C)OC(=O)CC[C@@H](CSSC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate?
The InChIKey is NAWBWWFLNKTAQE-PMACEKPBSA-N. The full InChI is InChI=1S/C28H52N2O8S2/c1-25(2,3)35-21(31)15-13-19(29-23(33)37-27(7,8)9)17-39-40-18-20(30-24(34)38-28(10,11)12)14-16-22(32)36-26(4,5)6/h19-20H,13-18H2,1-12H3,(H,29,33)(H,30,34)/t19-,20-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate?
tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate has a molecular weight of 608.86 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]disulfanyl]pentanoate is sourced from PubChem (CID 10077449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).