tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C31H37N5O4 — CID 10792619

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h4-9,11-14,16-17,19,24,26-27H,10,15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
InChIKeyFSPMPGPDTBXDDA-RPLLCQBOSA-N
MW543.67 g/mol
LogP4.00
Rot. Bonds8

About tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 10792619) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID10792619
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h4-9,11-14,16-17,19,24,26-27H,10,15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
InChIKeyFSPMPGPDTBXDDA-RPLLCQBOSA-N
XLogP4.00
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 10792619) is tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is FSPMPGPDTBXDDA-RPLLCQBOSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h4-9,11-14,16-17,19,24,26-27H,10,15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 10792619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).