tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate

C33H51N7O6S2 — CID 158081829

IUPACtert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Cc1nnc(CCCCc2nnc(NC(=O)C(NC(=O)OC(C)(C)C)C3CCCC3)s2)s1)C1CCCC1
InChIInChI=1S/C33H51N7O6S2/c1-32(2,3)45-30(43)34-26(20-13-7-8-14-20)22(41)19-25-39-37-23(47-25)17-11-12-18-24-38-40-29(48-24)36-28(42)27(21-15-9-10-16-21)35-31(44)46-33(4,5)6/h20-21,26-27H,7-19H2,1-6H3,(H,34,43)(H,35,44)(H,36,40,42)
InChIKeyFNAWYGBJINAPIQ-UHFFFAOYSA-N
MW705.95 g/mol
LogP6.17
Rot. Bonds14

About tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate

tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate (PubChem CID 158081829) has the molecular formula C33H51N7O6S2 and a molecular weight of 705.95 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate
PubChem CID158081829
Molecular FormulaC33H51N7O6S2
Molecular Weight705.95 g/mol
Exact Mass705.33
IUPAC Nametert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Cc1nnc(CCCCc2nnc(NC(=O)C(NC(=O)OC(C)(C)C)C3CCCC3)s2)s1)C1CCCC1
InChIInChI=1S/C33H51N7O6S2/c1-32(2,3)45-30(43)34-26(20-13-7-8-14-20)22(41)19-25-39-37-23(47-25)17-11-12-18-24-38-40-29(48-24)36-28(42)27(21-15-9-10-16-21)35-31(44)46-33(4,5)6/h20-21,26-27H,7-19H2,1-6H3,(H,34,43)(H,35,44)(H,36,40,42)
InChIKeyFNAWYGBJINAPIQ-UHFFFAOYSA-N
XLogP6.17
TPSA174.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate (CID 158081829) is tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)Cc1nnc(CCCCc2nnc(NC(=O)C(NC(=O)OC(C)(C)C)C3CCCC3)s2)s1)C1CCCC1.
What is the InChIKey of tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate?
The InChIKey is FNAWYGBJINAPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N7O6S2/c1-32(2,3)45-30(43)34-26(20-13-7-8-14-20)22(41)19-25-39-37-23(47-25)17-11-12-18-24-38-40-29(48-24)36-28(42)27(21-15-9-10-16-21)35-31(44)46-33(4,5)6/h20-21,26-27H,7-19H2,1-6H3,(H,34,43)(H,35,44)(H,36,40,42).
What are the key properties of tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate?
tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate has a molecular weight of 705.95 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate is sourced from PubChem (CID 158081829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).