(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide

C36H53N5O4S — CID 58281044

IUPAC(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide
SMILESCC(C)(C)Oc1ccc(C[C@H](CC(=O)[C@@H](N)CSC(C)(C)C)C(=O)NC(C)(C)[C@@H](Cc2ccccc2)C(=O)CCCN=[N+]=[N-])cc1
InChIInChI=1S/C36H53N5O4S/c1-34(2,3)45-28-18-16-26(17-19-28)21-27(23-32(43)30(37)24-46-35(4,5)6)33(44)40-36(7,8)29(22-25-13-10-9-11-14-25)31(42)15-12-20-39-41-38/h9-11,13-14,16-19,27,29-30H,12,15,20-24,37H2,1-8H3,(H,40,44)/t27-,29+,30+/m1/s1
InChIKeyAWVYTVCYCCZMDW-GGCFSWKVSA-N
MW651.92 g/mol
LogP7.25
Rot. Bonds18

About (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide

(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide (PubChem CID 58281044) has the molecular formula C36H53N5O4S and a molecular weight of 651.92 g/mol. Its IUPAC name is (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide
PubChem CID58281044
Molecular FormulaC36H53N5O4S
Molecular Weight651.92 g/mol
Exact Mass651.38
IUPAC Name(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide
SMILESCC(C)(C)Oc1ccc(C[C@H](CC(=O)[C@@H](N)CSC(C)(C)C)C(=O)NC(C)(C)[C@@H](Cc2ccccc2)C(=O)CCCN=[N+]=[N-])cc1
InChIInChI=1S/C36H53N5O4S/c1-34(2,3)45-28-18-16-26(17-19-28)21-27(23-32(43)30(37)24-46-35(4,5)6)33(44)40-36(7,8)29(22-25-13-10-9-11-14-25)31(42)15-12-20-39-41-38/h9-11,13-14,16-19,27,29-30H,12,15,20-24,37H2,1-8H3,(H,40,44)/t27-,29+,30+/m1/s1
InChIKeyAWVYTVCYCCZMDW-GGCFSWKVSA-N
XLogP7.25
TPSA147.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.92
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide?
The IUPAC name of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide (CID 58281044) is (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide.
What is the SMILES notation for (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide?
The canonical SMILES for (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide is CC(C)(C)Oc1ccc(C[C@H](CC(=O)[C@@H](N)CSC(C)(C)C)C(=O)NC(C)(C)[C@@H](Cc2ccccc2)C(=O)CCCN=[N+]=[N-])cc1.
What is the InChIKey of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide?
The InChIKey is AWVYTVCYCCZMDW-GGCFSWKVSA-N. The full InChI is InChI=1S/C36H53N5O4S/c1-34(2,3)45-28-18-16-26(17-19-28)21-27(23-32(43)30(37)24-46-35(4,5)6)33(44)40-36(7,8)29(22-25-13-10-9-11-14-25)31(42)15-12-20-39-41-38/h9-11,13-14,16-19,27,29-30H,12,15,20-24,37H2,1-8H3,(H,40,44)/t27-,29+,30+/m1/s1.
What are the key properties of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide?
(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide has a molecular weight of 651.92 g/mol, XLogP of 7.25, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide is sourced from PubChem (CID 58281044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).