7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid

C33H40N2O12 — CID 15452503

IUPAC7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)CCCCCC(=O)O
InChIInChI=1S/C33H40N2O12/c1-19(2)31(40)47-28-20(3)45-33(42)23(18-44-32(41)22(28)17-21-11-7-5-8-12-21)35-30(39)27-29(24(43-4)15-16-34-27)46-26(38)14-10-6-9-13-25(36)37/h5,7-8,11-12,15-16,19-20,22-23,28H,6,9-10,13-14,17-18H2,1-4H3,(H,35,39)(H,36,37)/t20-,22+,23-,28-/m0/s1
InChIKeyYHLAHGPVOLXUFD-HQGMYGGFSA-N
MW656.68 g/mol
LogP3.04
Rot. Bonds14

About 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid

7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid (PubChem CID 15452503) has the molecular formula C33H40N2O12 and a molecular weight of 656.68 g/mol. Its IUPAC name is 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid
PubChem CID15452503
Molecular FormulaC33H40N2O12
Molecular Weight656.68 g/mol
Exact Mass656.26
IUPAC Name7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)CCCCCC(=O)O
InChIInChI=1S/C33H40N2O12/c1-19(2)31(40)47-28-20(3)45-33(42)23(18-44-32(41)22(28)17-21-11-7-5-8-12-21)35-30(39)27-29(24(43-4)15-16-34-27)46-26(38)14-10-6-9-13-25(36)37/h5,7-8,11-12,15-16,19-20,22-23,28H,6,9-10,13-14,17-18H2,1-4H3,(H,35,39)(H,36,37)/t20-,22+,23-,28-/m0/s1
InChIKeyYHLAHGPVOLXUFD-HQGMYGGFSA-N
XLogP3.04
TPSA193.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid?
The IUPAC name of 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid (CID 15452503) is 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid?
The canonical SMILES for 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)CCCCCC(=O)O.
What is the InChIKey of 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid?
The InChIKey is YHLAHGPVOLXUFD-HQGMYGGFSA-N. The full InChI is InChI=1S/C33H40N2O12/c1-19(2)31(40)47-28-20(3)45-33(42)23(18-44-32(41)22(28)17-21-11-7-5-8-12-21)35-30(39)27-29(24(43-4)15-16-34-27)46-26(38)14-10-6-9-13-25(36)37/h5,7-8,11-12,15-16,19-20,22-23,28H,6,9-10,13-14,17-18H2,1-4H3,(H,35,39)(H,36,37)/t20-,22+,23-,28-/m0/s1.
What are the key properties of 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid?
7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid has a molecular weight of 656.68 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxy]-7-oxoheptanoic acid is sourced from PubChem (CID 15452503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).