tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

C25H35N5O6 — CID 59494864

IUPACtert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
SMILESCOC(=O)NCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccnc21
InChIInChI=1S/C25H35N5O6/c1-25(2,3)36-24(33)29-12-13-35-20(16-29)22(31)30(18-7-8-18)15-17-14-28(11-10-27-23(32)34-4)21-19(17)6-5-9-26-21/h5-6,9,14,18,20H,7-8,10-13,15-16H2,1-4H3,(H,27,32)/t20-/m1/s1
InChIKeyNTYDYSUIIOAVGU-HXUWFJFHSA-N
MW501.58 g/mol
LogP2.52
Rot. Bonds7

About tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 59494864) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
PubChem CID59494864
Molecular FormulaC25H35N5O6
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Nametert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
SMILESCOC(=O)NCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccnc21
InChIInChI=1S/C25H35N5O6/c1-25(2,3)36-24(33)29-12-13-35-20(16-29)22(31)30(18-7-8-18)15-17-14-28(11-10-27-23(32)34-4)21-19(17)6-5-9-26-21/h5-6,9,14,18,20H,7-8,10-13,15-16H2,1-4H3,(H,27,32)/t20-/m1/s1
InChIKeyNTYDYSUIIOAVGU-HXUWFJFHSA-N
XLogP2.52
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (CID 59494864) is tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is COC(=O)NCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccnc21.
What is the InChIKey of tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?
The InChIKey is NTYDYSUIIOAVGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-25(2,3)36-24(33)29-12-13-35-20(16-29)22(31)30(18-7-8-18)15-17-14-28(11-10-27-23(32)34-4)21-19(17)6-5-9-26-21/h5-6,9,14,18,20H,7-8,10-13,15-16H2,1-4H3,(H,27,32)/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[cyclopropyl-[[1-[2-(methoxycarbonylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).