tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate

C30H43N3O5 — CID 70047472

IUPACtert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate
SMILESC[C@@H](C(O)CNC(=O)OC(C)(C)C)[C@@](Cc1ccccc1)(NC(=O)CCCCCc1ccccc1)C(N)=O
InChIInChI=1S/C30H43N3O5/c1-22(25(34)21-32-28(37)38-29(2,3)4)30(27(31)36,20-24-17-11-6-12-18-24)33-26(35)19-13-7-10-16-23-14-8-5-9-15-23/h5-6,8-9,11-12,14-15,17-18,22,25,34H,7,10,13,16,19-21H2,1-4H3,(H2,31,36)(H,32,37)(H,33,35)/t22-,25?,30+/m0/s1
InChIKeyOLUNVLMCCRYLSZ-NTEPSXFTSA-N
MW525.69 g/mol
LogP3.89
Rot. Bonds14

About tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate

tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate (PubChem CID 70047472) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate
PubChem CID70047472
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate
SMILESC[C@@H](C(O)CNC(=O)OC(C)(C)C)[C@@](Cc1ccccc1)(NC(=O)CCCCCc1ccccc1)C(N)=O
InChIInChI=1S/C30H43N3O5/c1-22(25(34)21-32-28(37)38-29(2,3)4)30(27(31)36,20-24-17-11-6-12-18-24)33-26(35)19-13-7-10-16-23-14-8-5-9-15-23/h5-6,8-9,11-12,14-15,17-18,22,25,34H,7,10,13,16,19-21H2,1-4H3,(H2,31,36)(H,32,37)(H,33,35)/t22-,25?,30+/m0/s1
InChIKeyOLUNVLMCCRYLSZ-NTEPSXFTSA-N
XLogP3.89
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate (CID 70047472) is tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate is C[C@@H](C(O)CNC(=O)OC(C)(C)C)[C@@](Cc1ccccc1)(NC(=O)CCCCCc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate?
The InChIKey is OLUNVLMCCRYLSZ-NTEPSXFTSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-22(25(34)21-32-28(37)38-29(2,3)4)30(27(31)36,20-24-17-11-6-12-18-24)33-26(35)19-13-7-10-16-23-14-8-5-9-15-23/h5-6,8-9,11-12,14-15,17-18,22,25,34H,7,10,13,16,19-21H2,1-4H3,(H2,31,36)(H,32,37)(H,33,35)/t22-,25?,30+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate?
tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 3.89, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate is sourced from PubChem (CID 70047472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).