tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate

C33H51N7O5 — CID 66606485

IUPACtert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](N5CCCCC5=O)C4)cn3)CC2)n1
InChIInChI=1S/C33H51N7O5/c1-22(2)30-36-31(45-37-30)38-16-12-24(13-17-38)23(3)14-18-43-28-11-10-25(19-34-28)39-20-26(35-32(42)44-33(4,5)6)27(21-39)40-15-8-7-9-29(40)41/h10-11,19,22-24,26-27H,7-9,12-18,20-21H2,1-6H3,(H,35,42)/t23-,26+,27+/m1/s1
InChIKeyVRLODQYATHNFJE-NPAAKHOSSA-N
MW625.82 g/mol
LogP5.00
Rot. Bonds10

About tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 66606485) has the molecular formula C33H51N7O5 and a molecular weight of 625.82 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID66606485
Molecular FormulaC33H51N7O5
Molecular Weight625.82 g/mol
Exact Mass625.40
IUPAC Nametert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](N5CCCCC5=O)C4)cn3)CC2)n1
InChIInChI=1S/C33H51N7O5/c1-22(2)30-36-31(45-37-30)38-16-12-24(13-17-38)23(3)14-18-43-28-11-10-25(19-34-28)39-20-26(35-32(42)44-33(4,5)6)27(21-39)40-15-8-7-9-29(40)41/h10-11,19,22-24,26-27H,7-9,12-18,20-21H2,1-6H3,(H,35,42)/t23-,26+,27+/m1/s1
InChIKeyVRLODQYATHNFJE-NPAAKHOSSA-N
XLogP5.00
TPSA126.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate (CID 66606485) is tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](N5CCCCC5=O)C4)cn3)CC2)n1.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is VRLODQYATHNFJE-NPAAKHOSSA-N. The full InChI is InChI=1S/C33H51N7O5/c1-22(2)30-36-31(45-37-30)38-16-12-24(13-17-38)23(3)14-18-43-28-11-10-25(19-34-28)39-20-26(35-32(42)44-33(4,5)6)27(21-39)40-15-8-7-9-29(40)41/h10-11,19,22-24,26-27H,7-9,12-18,20-21H2,1-6H3,(H,35,42)/t23-,26+,27+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 625.82 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66606485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).