N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C32H47F2N5O6 — CID 5492431

IUPACN-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESCCCC[C@H](N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C32H47F2N5O6/c1-3-4-15-24(36-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)28(41)38-29(42)26(21-23-13-9-6-10-14-23)37-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-26,36H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,37,44)(H,38,41,42)/t24-,25-,26-/m0/s1
InChIKeyUASBNVCJGQKXON-GSDHBNRESA-N
MW635.75 g/mol
LogP2.72
Rot. Bonds15

About N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 5492431) has the molecular formula C32H47F2N5O6 and a molecular weight of 635.75 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID5492431
Molecular FormulaC32H47F2N5O6
Molecular Weight635.75 g/mol
Exact Mass635.35
IUPAC NameN-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESCCCC[C@H](N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C32H47F2N5O6/c1-3-4-15-24(36-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)28(41)38-29(42)26(21-23-13-9-6-10-14-23)37-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-26,36H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,37,44)(H,38,41,42)/t24-,25-,26-/m0/s1
InChIKeyUASBNVCJGQKXON-GSDHBNRESA-N
XLogP2.72
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.75
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (CID 5492431) is N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is CCCC[C@H](N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is UASBNVCJGQKXON-GSDHBNRESA-N. The full InChI is InChI=1S/C32H47F2N5O6/c1-3-4-15-24(36-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)28(41)38-29(42)26(21-23-13-9-6-10-14-23)37-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-26,36H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,37,44)(H,38,41,42)/t24-,25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 635.75 g/mol, XLogP of 2.72, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 5492431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).