2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid

C21H29N3O6 — CID 76744051

IUPAC2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NCc1ccnc2c1c(C(=O)OC)cn2C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H29N3O6/c1-7-12(2)16(18(25)26)23-10-13-8-9-22-17-15(13)14(19(27)29-6)11-24(17)20(28)30-21(3,4)5/h8-9,11-12,16,23H,7,10H2,1-6H3,(H,25,26)
InChIKeySCPMUMNXMQXMDT-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.19
Rot. Bonds7

About 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid

2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid (PubChem CID 76744051) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid
PubChem CID76744051
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NCc1ccnc2c1c(C(=O)OC)cn2C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H29N3O6/c1-7-12(2)16(18(25)26)23-10-13-8-9-22-17-15(13)14(19(27)29-6)11-24(17)20(28)30-21(3,4)5/h8-9,11-12,16,23H,7,10H2,1-6H3,(H,25,26)
InChIKeySCPMUMNXMQXMDT-UHFFFAOYSA-N
XLogP3.19
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid (CID 76744051) is 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid is CCC(C)C(NCc1ccnc2c1c(C(=O)OC)cn2C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid?
The InChIKey is SCPMUMNXMQXMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-7-12(2)16(18(25)26)23-10-13-8-9-22-17-15(13)14(19(27)29-6)11-24(17)20(28)30-21(3,4)5/h8-9,11-12,16,23H,7,10H2,1-6H3,(H,25,26).
What are the key properties of 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid?
2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 76744051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).