tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate

C28H41N5O7 — CID 66809411

IUPACtert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate
SMILESCOC(C)C(NC(=O)C(C)NCC(=O)OC(C)(C)C)C(=O)N1CC(OC(C)=O)CC1Cc1c[nH]c2ncccc12
InChIInChI=1S/C28H41N5O7/c1-16(30-14-23(35)40-28(4,5)6)26(36)32-24(17(2)38-7)27(37)33-15-21(39-18(3)34)12-20(33)11-19-13-31-25-22(19)9-8-10-29-25/h8-10,13,16-17,20-21,24,30H,11-12,14-15H2,1-7H3,(H,29,31)(H,32,36)
InChIKeyHGUCZMOJQGLLNX-UHFFFAOYSA-N
MW559.66 g/mol
LogP1.48
Rot. Bonds11

About tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate

tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate (PubChem CID 66809411) has the molecular formula C28H41N5O7 and a molecular weight of 559.66 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate
PubChem CID66809411
Molecular FormulaC28H41N5O7
Molecular Weight559.66 g/mol
Exact Mass559.30
IUPAC Nametert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate
SMILESCOC(C)C(NC(=O)C(C)NCC(=O)OC(C)(C)C)C(=O)N1CC(OC(C)=O)CC1Cc1c[nH]c2ncccc12
InChIInChI=1S/C28H41N5O7/c1-16(30-14-23(35)40-28(4,5)6)26(36)32-24(17(2)38-7)27(37)33-15-21(39-18(3)34)12-20(33)11-19-13-31-25-22(19)9-8-10-29-25/h8-10,13,16-17,20-21,24,30H,11-12,14-15H2,1-7H3,(H,29,31)(H,32,36)
InChIKeyHGUCZMOJQGLLNX-UHFFFAOYSA-N
XLogP1.48
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate (CID 66809411) is tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate is COC(C)C(NC(=O)C(C)NCC(=O)OC(C)(C)C)C(=O)N1CC(OC(C)=O)CC1Cc1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?
The InChIKey is HGUCZMOJQGLLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O7/c1-16(30-14-23(35)40-28(4,5)6)26(36)32-24(17(2)38-7)27(37)33-15-21(39-18(3)34)12-20(33)11-19-13-31-25-22(19)9-8-10-29-25/h8-10,13,16-17,20-21,24,30H,11-12,14-15H2,1-7H3,(H,29,31)(H,32,36).
What are the key properties of tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?
tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate has a molecular weight of 559.66 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 66809411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).