tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate

C29H36N4O6 — CID 160676057

IUPACtert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate
SMILESCN1Cc2cc(-c3ccc(C[C@H](CC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cnc2C1=O
InChIInChI=1S/C29H36N4O6/c1-28(2,3)39-27(37)32-29(9-11-38-12-10-29)23(34)15-20(25(30)35)13-18-5-7-19(8-6-18)21-14-22-17-33(4)26(36)24(22)31-16-21/h5-8,14,16,20H,9-13,15,17H2,1-4H3,(H2,30,35)(H,32,37)/t20-/m1/s1
InChIKeyRNNUCIKJSDCHGO-HXUWFJFHSA-N
MW536.63 g/mol
LogP3.01
Rot. Bonds8

About tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate (PubChem CID 160676057) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate
PubChem CID160676057
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Nametert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate
SMILESCN1Cc2cc(-c3ccc(C[C@H](CC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cnc2C1=O
InChIInChI=1S/C29H36N4O6/c1-28(2,3)39-27(37)32-29(9-11-38-12-10-29)23(34)15-20(25(30)35)13-18-5-7-19(8-6-18)21-14-22-17-33(4)26(36)24(22)31-16-21/h5-8,14,16,20H,9-13,15,17H2,1-4H3,(H2,30,35)(H,32,37)/t20-/m1/s1
InChIKeyRNNUCIKJSDCHGO-HXUWFJFHSA-N
XLogP3.01
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate
CID 59568557
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 91324927
1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54770349
[4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid
CID 66646934
[3-[4-[(2S)-3-amino-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]-3-oxopropyl]phenyl]phenyl] methanesulfonate
CID 59568622
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 59568629
tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103662
tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103173
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate
CID 149016984
tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate
CID 118260123
1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54771259

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate (CID 160676057) is tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate is CN1Cc2cc(-c3ccc(C[C@H](CC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cnc2C1=O.
What is the InChIKey of tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate?
The InChIKey is RNNUCIKJSDCHGO-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-28(2,3)39-27(37)32-29(9-11-38-12-10-29)23(34)15-20(25(30)35)13-18-5-7-19(8-6-18)21-14-22-17-33(4)26(36)24(22)31-16-21/h5-8,14,16,20H,9-13,15,17H2,1-4H3,(H2,30,35)(H,32,37)/t20-/m1/s1.
What are the key properties of tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3R)-4-amino-3-[[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]methyl]-4-oxobutanoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 160676057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).