tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate

C30H39N3O6 — CID 57264265

IUPACtert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNC(=O)OC(C)(C)C)COCc1ccccc1
InChIInChI=1S/C30H39N3O6/c1-28(2,3)39-27(37)32-20-29(4,21-38-19-23-14-10-7-11-15-23)30(26(36)31-5,18-22-12-8-6-9-13-22)33-24(34)16-17-25(33)35/h6-17,34-35H,18-21H2,1-5H3,(H,31,36)(H,32,37)/t29-,30-/m0/s1
InChIKeyFCBVBRPWVMUBGD-KYJUHHDHSA-N
MW537.66 g/mol
LogP4.33
Rot. Bonds11

About tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate

tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate (PubChem CID 57264265) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate
PubChem CID57264265
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Nametert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNC(=O)OC(C)(C)C)COCc1ccccc1
InChIInChI=1S/C30H39N3O6/c1-28(2,3)39-27(37)32-20-29(4,21-38-19-23-14-10-7-11-15-23)30(26(36)31-5,18-22-12-8-6-9-13-22)33-24(34)16-17-25(33)35/h6-17,34-35H,18-21H2,1-5H3,(H,31,36)(H,32,37)/t29-,30-/m0/s1
InChIKeyFCBVBRPWVMUBGD-KYJUHHDHSA-N
XLogP4.33
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate (CID 57264265) is tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate is CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNC(=O)OC(C)(C)C)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate?
The InChIKey is FCBVBRPWVMUBGD-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-28(2,3)39-27(37)32-20-29(4,21-38-19-23-14-10-7-11-15-23)30(26(36)31-5,18-22-12-8-6-9-13-22)33-24(34)16-17-25(33)35/h6-17,34-35H,18-21H2,1-5H3,(H,31,36)(H,32,37)/t29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate?
tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate has a molecular weight of 537.66 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]carbamate is sourced from PubChem (CID 57264265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).