[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate

C33H46N4O6S2 — CID 87342535

IUPAC[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate
SMILESCC(C)c1cc(C(=O)N2CCOC3(CCN(CCCCCCCNC[C@H](OC=O)c4ccc(O)c5[nH]c(=O)sc45)CC3)C2)cs1
InChIInChI=1S/C33H46N4O6S2/c1-23(2)28-18-24(20-44-28)31(40)37-16-17-43-33(21-37)10-14-36(15-11-33)13-7-5-3-4-6-12-34-19-27(42-22-38)25-8-9-26(39)29-30(25)45-32(41)35-29/h8-9,18,20,22-23,27,34,39H,3-7,10-17,19,21H2,1-2H3,(H,35,41)/t27-/m0/s1
InChIKeyRBGRUWAAYSTBGW-MHZLTWQESA-N
MW658.89 g/mol
LogP5.24
Rot. Bonds15

About [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate

[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate (PubChem CID 87342535) has the molecular formula C33H46N4O6S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate.

Molecular Properties

Compound Name[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate
PubChem CID87342535
Molecular FormulaC33H46N4O6S2
Molecular Weight658.89 g/mol
Exact Mass658.29
IUPAC Name[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate
SMILESCC(C)c1cc(C(=O)N2CCOC3(CCN(CCCCCCCNC[C@H](OC=O)c4ccc(O)c5[nH]c(=O)sc45)CC3)C2)cs1
InChIInChI=1S/C33H46N4O6S2/c1-23(2)28-18-24(20-44-28)31(40)37-16-17-43-33(21-37)10-14-36(15-11-33)13-7-5-3-4-6-12-34-19-27(42-22-38)25-8-9-26(39)29-30(25)45-32(41)35-29/h8-9,18,20,22-23,27,34,39H,3-7,10-17,19,21H2,1-2H3,(H,35,41)/t27-/m0/s1
InChIKeyRBGRUWAAYSTBGW-MHZLTWQESA-N
XLogP5.24
TPSA124.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate?
The IUPAC name of [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate (CID 87342535) is [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate.
What is the SMILES notation for [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate?
The canonical SMILES for [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate is CC(C)c1cc(C(=O)N2CCOC3(CCN(CCCCCCCNC[C@H](OC=O)c4ccc(O)c5[nH]c(=O)sc45)CC3)C2)cs1.
What is the InChIKey of [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate?
The InChIKey is RBGRUWAAYSTBGW-MHZLTWQESA-N. The full InChI is InChI=1S/C33H46N4O6S2/c1-23(2)28-18-24(20-44-28)31(40)37-16-17-43-33(21-37)10-14-36(15-11-33)13-7-5-3-4-6-12-34-19-27(42-22-38)25-8-9-26(39)29-30(25)45-32(41)35-29/h8-9,18,20,22-23,27,34,39H,3-7,10-17,19,21H2,1-2H3,(H,35,41)/t27-/m0/s1.
What are the key properties of [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate?
[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate has a molecular weight of 658.89 g/mol, XLogP of 5.24, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-[7-[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]heptylamino]ethyl] formate is sourced from PubChem (CID 87342535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).