oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate

C34H48N4O9 — CID 5327493

IUPACoxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C1NC(=O)[C@@H](C(O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O
InChIInChI=1S/C34H48N4O9/c1-23(2)29-32(40)35-13-15-43-16-17-44-18-19-46-26-10-8-25(9-11-26)21-36-30(33(41)38-29)31(39)28(20-24-6-4-3-5-7-24)37-34(42)47-27-12-14-45-22-27/h3-11,23,27-31,36,39H,12-22H2,1-2H3,(H,35,40)(H,37,42)(H,38,41)/t27?,28-,29?,30+,31?/m0/s1
InChIKeyPWEJSYALDYQGFY-UFSCFTEJSA-N
MW656.78 g/mol
LogP1.31
Rot. Bonds7

About oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate

oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate (PubChem CID 5327493) has the molecular formula C34H48N4O9 and a molecular weight of 656.78 g/mol. Its IUPAC name is oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
PubChem CID5327493
Molecular FormulaC34H48N4O9
Molecular Weight656.78 g/mol
Exact Mass656.34
IUPAC Nameoxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C1NC(=O)[C@@H](C(O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O
InChIInChI=1S/C34H48N4O9/c1-23(2)29-32(40)35-13-15-43-16-17-44-18-19-46-26-10-8-25(9-11-26)21-36-30(33(41)38-29)31(39)28(20-24-6-4-3-5-7-24)37-34(42)47-27-12-14-45-22-27/h3-11,23,27-31,36,39H,12-22H2,1-2H3,(H,35,40)(H,37,42)(H,38,41)/t27?,28-,29?,30+,31?/m0/s1
InChIKeyPWEJSYALDYQGFY-UFSCFTEJSA-N
XLogP1.31
TPSA165.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5327477
benzyl N-[(2S)-1-[[(2S)-1-[(12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5327484
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891
oxolan-3-yl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997110
4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid
CID 163936346
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54574691
[(3S)-oxolan-3-yl] N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 11426934
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 123921955
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69222762

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The IUPAC name of oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate (CID 5327493) is oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate is CC(C)C1NC(=O)[C@@H](C(O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O.
What is the InChIKey of oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The InChIKey is PWEJSYALDYQGFY-UFSCFTEJSA-N. The full InChI is InChI=1S/C34H48N4O9/c1-23(2)29-32(40)35-13-15-43-16-17-44-18-19-46-26-10-8-25(9-11-26)21-36-30(33(41)38-29)31(39)28(20-24-6-4-3-5-7-24)37-34(42)47-27-12-14-45-22-27/h3-11,23,27-31,36,39H,12-22H2,1-2H3,(H,35,40)(H,37,42)(H,38,41)/t27?,28-,29?,30+,31?/m0/s1.
What are the key properties of oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate?
oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate has a molecular weight of 656.78 g/mol, XLogP of 1.31, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 5327493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).