N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C32H49F2N5O6 — CID 10077847

IUPACN-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NC
InChIInChI=1S/C32H49F2N5O6/c1-3-4-15-24(28(41)37-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)36-29(42)26(21-23-13-9-6-10-14-23)38-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-27,40H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27+/m0/s1
InChIKeyZUBYZUAWOJPWQU-YIPNQBBMSA-N
MW637.77 g/mol
LogP2.51
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 10077847) has the molecular formula C32H49F2N5O6 and a molecular weight of 637.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID10077847
Molecular FormulaC32H49F2N5O6
Molecular Weight637.77 g/mol
Exact Mass637.37
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NC
InChIInChI=1S/C32H49F2N5O6/c1-3-4-15-24(28(41)37-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)36-29(42)26(21-23-13-9-6-10-14-23)38-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-27,40H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27+/m0/s1
InChIKeyZUBYZUAWOJPWQU-YIPNQBBMSA-N
XLogP2.51
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.77
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]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)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (CID 10077847) is N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NC.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is ZUBYZUAWOJPWQU-YIPNQBBMSA-N. The full InChI is InChI=1S/C32H49F2N5O6/c1-3-4-15-24(28(41)37-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)36-29(42)26(21-23-13-9-6-10-14-23)38-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-27,40H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 637.77 g/mol, XLogP of 2.51, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10077847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).