N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide

C38H48F2N6O6 — CID 154948852

IUPACN'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@H](CN)NC(=O)CCC(=O)NCCN1COCC=CC1=O)C(=O)CO
InChIInChI=1S/C38H48F2N6O6/c1-38(2,3)37(32-18-27(30-19-28(39)11-12-31(30)40)22-45(32)21-26-8-5-4-6-9-26)46(36(51)24-47)23-29(20-41)43-34(49)14-13-33(48)42-15-16-44-25-52-17-7-10-35(44)50/h4-12,18-19,22,29,37,47H,13-17,20-21,23-25,41H2,1-3H3,(H,42,48)(H,43,49)/t29-,37-/m0/s1
InChIKeySEOFUQZKIWUISG-WLMPYFOXSA-N
MW722.83 g/mol
LogP3.10
Rot. Bonds16

About N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide

N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide (PubChem CID 154948852) has the molecular formula C38H48F2N6O6 and a molecular weight of 722.83 g/mol. Its IUPAC name is N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide
PubChem CID154948852
Molecular FormulaC38H48F2N6O6
Molecular Weight722.83 g/mol
Exact Mass722.36
IUPAC NameN'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@H](CN)NC(=O)CCC(=O)NCCN1COCC=CC1=O)C(=O)CO
InChIInChI=1S/C38H48F2N6O6/c1-38(2,3)37(32-18-27(30-19-28(39)11-12-31(30)40)22-45(32)21-26-8-5-4-6-9-26)46(36(51)24-47)23-29(20-41)43-34(49)14-13-33(48)42-15-16-44-25-52-17-7-10-35(44)50/h4-12,18-19,22,29,37,47H,13-17,20-21,23-25,41H2,1-3H3,(H,42,48)(H,43,49)/t29-,37-/m0/s1
InChIKeySEOFUQZKIWUISG-WLMPYFOXSA-N
XLogP3.10
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.83
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide?
The IUPAC name of N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide (CID 154948852) is N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide.
What is the SMILES notation for N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide?
The canonical SMILES for N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@H](CN)NC(=O)CCC(=O)NCCN1COCC=CC1=O)C(=O)CO.
What is the InChIKey of N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide?
The InChIKey is SEOFUQZKIWUISG-WLMPYFOXSA-N. The full InChI is InChI=1S/C38H48F2N6O6/c1-38(2,3)37(32-18-27(30-19-28(39)11-12-31(30)40)22-45(32)21-26-8-5-4-6-9-26)46(36(51)24-47)23-29(20-41)43-34(49)14-13-33(48)42-15-16-44-25-52-17-7-10-35(44)50/h4-12,18-19,22,29,37,47H,13-17,20-21,23-25,41H2,1-3H3,(H,42,48)(H,43,49)/t29-,37-/m0/s1.
What are the key properties of N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide?
N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide has a molecular weight of 722.83 g/mol, XLogP of 3.10, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-amino-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propan-2-yl]-N-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl]butanediamide is sourced from PubChem (CID 154948852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).