[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate

C30H40N2O7 — CID 118653386

IUPAC[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](CCCc3ccccc3)[C@@H](CC(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C30H40N2O7/c1-19(2)16-24-20(3)38-30(35)25(18-37-17-23(24)13-9-12-22-10-7-6-8-11-22)32-29(34)27-28(39-21(4)33)26(36-5)14-15-31-27/h6-8,10-11,14-15,19-20,23-25H,9,12-13,16-18H2,1-5H3,(H,32,34)/t20-,23-,24-,25-/m0/s1
InChIKeyBMVKROZHIHMPPH-VDVKDMFPSA-N
MW540.66 g/mol
LogP4.38
Rot. Bonds10

About [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate

[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate (PubChem CID 118653386) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
PubChem CID118653386
Molecular FormulaC30H40N2O7
Molecular Weight540.66 g/mol
Exact Mass540.28
IUPAC Name[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](CCCc3ccccc3)[C@@H](CC(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C30H40N2O7/c1-19(2)16-24-20(3)38-30(35)25(18-37-17-23(24)13-9-12-22-10-7-6-8-11-22)32-29(34)27-28(39-21(4)33)26(36-5)14-15-31-27/h6-8,10-11,14-15,19-20,23-25H,9,12-13,16-18H2,1-5H3,(H,32,34)/t20-,23-,24-,25-/m0/s1
InChIKeyBMVKROZHIHMPPH-VDVKDMFPSA-N
XLogP4.38
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?
The IUPAC name of [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate (CID 118653386) is [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate.
What is the SMILES notation for [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?
The canonical SMILES for [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate is COc1ccnc(C(=O)N[C@H]2COC[C@H](CCCc3ccccc3)[C@@H](CC(C)C)[C@H](C)OC2=O)c1OC(C)=O.
What is the InChIKey of [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?
The InChIKey is BMVKROZHIHMPPH-VDVKDMFPSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-19(2)16-24-20(3)38-30(35)25(18-37-17-23(24)13-9-12-22-10-7-6-8-11-22)32-29(34)27-28(39-21(4)33)26(36-5)14-15-31-27/h6-8,10-11,14-15,19-20,23-25H,9,12-13,16-18H2,1-5H3,(H,32,34)/t20-,23-,24-,25-/m0/s1.
What are the key properties of [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate?
[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate has a molecular weight of 540.66 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate is sourced from PubChem (CID 118653386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).