tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C42H48N4O6 — CID 73348916

IUPACtert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C42H48N4O6/c1-27(38(48)45-37-33-22-13-12-20-31(33)32-21-14-15-23-35(32)46(5)40(37)50)43-39(49)30(24-28-16-8-6-9-17-28)26-36(47)34(25-29-18-10-7-11-19-29)44-41(51)52-42(2,3)4/h6-23,27,30,34,36-37,47H,24-26H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)/t27-,30+,34-,36+,37-/m0/s1
InChIKeyDCMRIEGUBCHLID-KERJGUDXSA-N
MW704.87 g/mol
LogP5.74
Rot. Bonds12

About tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 73348916) has the molecular formula C42H48N4O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID73348916
Molecular FormulaC42H48N4O6
Molecular Weight704.87 g/mol
Exact Mass704.36
IUPAC Nametert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C42H48N4O6/c1-27(38(48)45-37-33-22-13-12-20-31(33)32-21-14-15-23-35(32)46(5)40(37)50)43-39(49)30(24-28-16-8-6-9-17-28)26-36(47)34(25-29-18-10-7-11-19-29)44-41(51)52-42(2,3)4/h6-23,27,30,34,36-37,47H,24-26H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)/t27-,30+,34-,36+,37-/m0/s1
InChIKeyDCMRIEGUBCHLID-KERJGUDXSA-N
XLogP5.74
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 73348916) is tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is DCMRIEGUBCHLID-KERJGUDXSA-N. The full InChI is InChI=1S/C42H48N4O6/c1-27(38(48)45-37-33-22-13-12-20-31(33)32-21-14-15-23-35(32)46(5)40(37)50)43-39(49)30(24-28-16-8-6-9-17-28)26-36(47)34(25-29-18-10-7-11-19-29)44-41(51)52-42(2,3)4/h6-23,27,30,34,36-37,47H,24-26H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)/t27-,30+,34-,36+,37-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 704.87 g/mol, XLogP of 5.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 73348916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).