tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate

C30H43N3O5 — CID 54402097

IUPACtert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate
SMILESCC[C@H](C)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C30H43N3O5/c1-6-20(2)26(32)28(36)33(29(37)38-30(3,4)5)27(35)23(17-21-13-9-7-10-14-21)19-25(34)24(31)18-22-15-11-8-12-16-22/h7-16,20,23-26,34H,6,17-19,31-32H2,1-5H3/t20-,23+,24-,25-,26-/m0/s1
InChIKeyVODKGOGNRUVSTR-SSKCBDBQSA-N
MW525.69 g/mol
LogP3.83
Rot. Bonds11

About tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate

tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate (PubChem CID 54402097) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate
PubChem CID54402097
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate
SMILESCC[C@H](C)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C30H43N3O5/c1-6-20(2)26(32)28(36)33(29(37)38-30(3,4)5)27(35)23(17-21-13-9-7-10-14-21)19-25(34)24(31)18-22-15-11-8-12-16-22/h7-16,20,23-26,34H,6,17-19,31-32H2,1-5H3/t20-,23+,24-,25-,26-/m0/s1
InChIKeyVODKGOGNRUVSTR-SSKCBDBQSA-N
XLogP3.83
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate
CID 54184012
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70049294
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70048057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate (CID 54402097) is tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate is CC[C@H](C)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate?
The InChIKey is VODKGOGNRUVSTR-SSKCBDBQSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-6-20(2)26(32)28(36)33(29(37)38-30(3,4)5)27(35)23(17-21-13-9-7-10-14-21)19-25(34)24(31)18-22-15-11-8-12-16-22/h7-16,20,23-26,34H,6,17-19,31-32H2,1-5H3/t20-,23+,24-,25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate?
tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate is sourced from PubChem (CID 54402097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).