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

C30H40N4O6 — CID 57227570

IUPACtert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-[(phenylmethoxyamino)methyl]butyl]carbamate
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNOCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H40N4O6/c1-28(2,3)40-27(38)32-20-29(4,21-33-39-19-23-14-10-7-11-15-23)30(26(37)31-5,18-22-12-8-6-9-13-22)34-24(35)16-17-25(34)36/h6-17,33,35-36H,18-21H2,1-5H3,(H,31,37)(H,32,38)/t29-,30+/m1/s1
InChIKeyLNRZKPYAJGWXMO-IHLOFXLRSA-N
MW552.67 g/mol
LogP3.84
Rot. Bonds12

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

tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-[(phenylmethoxyamino)methyl]butyl]carbamate (PubChem CID 57227570) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 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-[(phenylmethoxyamino)methyl]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-[(phenylmethoxyamino)methyl]butyl]carbamate
PubChem CID57227570
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Nametert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-[(phenylmethoxyamino)methyl]butyl]carbamate
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNOCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H40N4O6/c1-28(2,3)40-27(38)32-20-29(4,21-33-39-19-23-14-10-7-11-15-23)30(26(37)31-5,18-22-12-8-6-9-13-22)34-24(35)16-17-25(34)36/h6-17,33,35-36H,18-21H2,1-5H3,(H,31,37)(H,32,38)/t29-,30+/m1/s1
InChIKeyLNRZKPYAJGWXMO-IHLOFXLRSA-N
XLogP3.84
TPSA134.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(phenylmethoxyamino)methyl]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-[(phenylmethoxyamino)methyl]butyl]carbamate (CID 57227570) is tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-[(phenylmethoxyamino)methyl]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-[(phenylmethoxyamino)methyl]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-[(phenylmethoxyamino)methyl]butyl]carbamate is CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNOCc1ccccc1)CNC(=O)OC(C)(C)C.
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-[(phenylmethoxyamino)methyl]butyl]carbamate?
The InChIKey is LNRZKPYAJGWXMO-IHLOFXLRSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-28(2,3)40-27(38)32-20-29(4,21-33-39-19-23-14-10-7-11-15-23)30(26(37)31-5,18-22-12-8-6-9-13-22)34-24(35)16-17-25(34)36/h6-17,33,35-36H,18-21H2,1-5H3,(H,31,37)(H,32,38)/t29-,30+/m1/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-[(phenylmethoxyamino)methyl]butyl]carbamate?
tert-butyl N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-[(phenylmethoxyamino)methyl]butyl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 3.84, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(phenylmethoxyamino)methyl]butyl]carbamate is sourced from PubChem (CID 57227570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).