methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate

C27H33N3O5 — CID 142776419

IUPACmethyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate
SMILESCC[C@H](C)[C@@H](C(=O)N1C[C@H](OC)C[C@H]1C(N)=O)N(C(=O)OC)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C27H33N3O5/c1-5-16(2)24(26(32)29-15-18(34-3)14-23(29)25(28)31)30(27(33)35-4)22-12-8-11-20-19-10-7-6-9-17(19)13-21(20)22/h6-12,16,18,23-24H,5,13-15H2,1-4H3,(H2,28,31)/t16-,18+,23-,24-/m0/s1
InChIKeyQYRXBYDTPSUIAK-PXAYELCQSA-N
MW479.58 g/mol
LogP3.35
Rot. Bonds7

About methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate

methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate (PubChem CID 142776419) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate
PubChem CID142776419
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namemethyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate
SMILESCC[C@H](C)[C@@H](C(=O)N1C[C@H](OC)C[C@H]1C(N)=O)N(C(=O)OC)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C27H33N3O5/c1-5-16(2)24(26(32)29-15-18(34-3)14-23(29)25(28)31)30(27(33)35-4)22-12-8-11-20-19-10-7-6-9-17(19)13-21(20)22/h6-12,16,18,23-24H,5,13-15H2,1-4H3,(H2,28,31)/t16-,18+,23-,24-/m0/s1
InChIKeyQYRXBYDTPSUIAK-PXAYELCQSA-N
XLogP3.35
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate?
The IUPAC name of methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate (CID 142776419) is methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate?
The canonical SMILES for methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate is CC[C@H](C)[C@@H](C(=O)N1C[C@H](OC)C[C@H]1C(N)=O)N(C(=O)OC)c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate?
The InChIKey is QYRXBYDTPSUIAK-PXAYELCQSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-5-16(2)24(26(32)29-15-18(34-3)14-23(29)25(28)31)30(27(33)35-4)22-12-8-11-20-19-10-7-6-9-17(19)13-21(20)22/h6-12,16,18,23-24H,5,13-15H2,1-4H3,(H2,28,31)/t16-,18+,23-,24-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate?
methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate has a molecular weight of 479.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-1-[(2S,4R)-2-carbamoyl-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-N-(9H-fluoren-1-yl)carbamate is sourced from PubChem (CID 142776419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).