tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate

C30H36N6O4 — CID 139477718

IUPACtert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C3)ccc21
InChIInChI=1S/C30H36N6O4/c1-30(2,3)40-29(39)33-22-17-35(13-11-25(22)37)28(38)20-9-10-23-21(14-20)32-27(34(23)4)24-15-19-6-5-12-31-26(19)36(24)16-18-7-8-18/h5-6,9-10,12,14-15,18,22,25,37H,7-8,11,13,16-17H2,1-4H3,(H,33,39)/t22-,25-/m0/s1
InChIKeyBEGYNXFNIWQACO-DHLKQENFSA-N
MW544.66 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate (PubChem CID 139477718) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
PubChem CID139477718
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Nametert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C3)ccc21
InChIInChI=1S/C30H36N6O4/c1-30(2,3)40-29(39)33-22-17-35(13-11-25(22)37)28(38)20-9-10-23-21(14-20)32-27(34(23)4)24-15-19-6-5-12-31-26(19)36(24)16-18-7-8-18/h5-6,9-10,12,14-15,18,22,25,37H,7-8,11,13,16-17H2,1-4H3,(H,33,39)/t22-,25-/m0/s1
InChIKeyBEGYNXFNIWQACO-DHLKQENFSA-N
XLogP4.10
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate (CID 139477718) is tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C3)ccc21.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
The InChIKey is BEGYNXFNIWQACO-DHLKQENFSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-30(2,3)40-29(39)33-22-17-35(13-11-25(22)37)28(38)20-9-10-23-21(14-20)32-27(34(23)4)24-15-19-6-5-12-31-26(19)36(24)16-18-7-8-18/h5-6,9-10,12,14-15,18,22,25,37H,7-8,11,13,16-17H2,1-4H3,(H,33,39)/t22-,25-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate has a molecular weight of 544.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate is sourced from PubChem (CID 139477718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).