tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C32H50N4O5 — CID 126511537

IUPACtert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccc(O)cc3)C[C@H]21)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H50N4O5/c1-22(34(5)31(40)41-32(2,3)4)29(38)33-28(25-9-7-6-8-10-25)30(39)36-20-17-24-16-19-35(21-27(24)36)18-15-23-11-13-26(37)14-12-23/h11-14,22,24-25,27-28,37H,6-10,15-21H2,1-5H3,(H,33,38)/t22-,24+,27+,28-/m0/s1
InChIKeyCXQUPNQZXGQZSH-QJGCUMMJSA-N
MW570.78 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 126511537) has the molecular formula C32H50N4O5 and a molecular weight of 570.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID126511537
Molecular FormulaC32H50N4O5
Molecular Weight570.78 g/mol
Exact Mass570.38
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccc(O)cc3)C[C@H]21)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H50N4O5/c1-22(34(5)31(40)41-32(2,3)4)29(38)33-28(25-9-7-6-8-10-25)30(39)36-20-17-24-16-19-35(21-27(24)36)18-15-23-11-13-26(37)14-12-23/h11-14,22,24-25,27-28,37H,6-10,15-21H2,1-5H3,(H,33,38)/t22-,24+,27+,28-/m0/s1
InChIKeyCXQUPNQZXGQZSH-QJGCUMMJSA-N
XLogP4.18
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 126511537) is tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccc(O)cc3)C[C@H]21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is CXQUPNQZXGQZSH-QJGCUMMJSA-N. The full InChI is InChI=1S/C32H50N4O5/c1-22(34(5)31(40)41-32(2,3)4)29(38)33-28(25-9-7-6-8-10-25)30(39)36-20-17-24-16-19-35(21-27(24)36)18-15-23-11-13-26(37)14-12-23/h11-14,22,24-25,27-28,37H,6-10,15-21H2,1-5H3,(H,33,38)/t22-,24+,27+,28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 570.78 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 126511537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).