methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate

C26H33N3O5 — CID 11408724

IUPACmethyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate
SMILESCOC(=O)NCc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIInChI=1S/C26H33N3O5/c1-28(22(19-6-4-3-5-7-19)17-29-13-12-21(30)16-29)25(31)24-11-9-20-14-18(8-10-23(20)34-24)15-27-26(32)33-2/h3-8,10,14,21-22,24,30H,9,11-13,15-17H2,1-2H3,(H,27,32)/t21-,22+,24+/m0/s1
InChIKeyPNDTYSVYFUUGGI-WMTXJRDZSA-N
MW467.57 g/mol
LogP2.50
Rot. Bonds7

About methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate

methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate (PubChem CID 11408724) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate
PubChem CID11408724
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Namemethyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate
SMILESCOC(=O)NCc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIInChI=1S/C26H33N3O5/c1-28(22(19-6-4-3-5-7-19)17-29-13-12-21(30)16-29)25(31)24-11-9-20-14-18(8-10-23(20)34-24)15-27-26(32)33-2/h3-8,10,14,21-22,24,30H,9,11-13,15-17H2,1-2H3,(H,27,32)/t21-,22+,24+/m0/s1
InChIKeyPNDTYSVYFUUGGI-WMTXJRDZSA-N
XLogP2.50
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate (CID 11408724) is methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate is COC(=O)NCc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2.
What is the InChIKey of methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate?
The InChIKey is PNDTYSVYFUUGGI-WMTXJRDZSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-28(22(19-6-4-3-5-7-19)17-29-13-12-21(30)16-29)25(31)24-11-9-20-14-18(8-10-23(20)34-24)15-27-26(32)33-2/h3-8,10,14,21-22,24,30H,9,11-13,15-17H2,1-2H3,(H,27,32)/t21-,22+,24+/m0/s1.
What are the key properties of methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate?
methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2R)-2-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methyl]carbamate is sourced from PubChem (CID 11408724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).