(2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide

C26H46F2N4O7 — CID 67748007

IUPAC(2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide
SMILESCOC[C@H](NC(C)=O)C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(NC(=O)[C@H](COC)NC(C)=O)C(C)C
InChIInChI=1S/C26H46F2N4O7/c1-15(2)22(32-25(37)21(14-39-6)30-17(4)34)26(27,28)23(35)19(12-18-10-8-7-9-11-18)31-24(36)20(13-38-5)29-16(3)33/h15,18-23,35H,7-14H2,1-6H3,(H,29,33)(H,30,34)(H,31,36)(H,32,37)/t19?,20-,21-,22?,23?/m0/s1
InChIKeyQORFYKDDYDIVNL-JRDONBNISA-N
MW564.67 g/mol
LogP0.88
Rot. Bonds16

About (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide

(2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide (PubChem CID 67748007) has the molecular formula C26H46F2N4O7 and a molecular weight of 564.67 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide
PubChem CID67748007
Molecular FormulaC26H46F2N4O7
Molecular Weight564.67 g/mol
Exact Mass564.33
IUPAC Name(2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide
SMILESCOC[C@H](NC(C)=O)C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(NC(=O)[C@H](COC)NC(C)=O)C(C)C
InChIInChI=1S/C26H46F2N4O7/c1-15(2)22(32-25(37)21(14-39-6)30-17(4)34)26(27,28)23(35)19(12-18-10-8-7-9-11-18)31-24(36)20(13-38-5)29-16(3)33/h15,18-23,35H,7-14H2,1-6H3,(H,29,33)(H,30,34)(H,31,36)(H,32,37)/t19?,20-,21-,22?,23?/m0/s1
InChIKeyQORFYKDDYDIVNL-JRDONBNISA-N
XLogP0.88
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide?
The IUPAC name of (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide (CID 67748007) is (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide is COC[C@H](NC(C)=O)C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(NC(=O)[C@H](COC)NC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide?
The InChIKey is QORFYKDDYDIVNL-JRDONBNISA-N. The full InChI is InChI=1S/C26H46F2N4O7/c1-15(2)22(32-25(37)21(14-39-6)30-17(4)34)26(27,28)23(35)19(12-18-10-8-7-9-11-18)31-24(36)20(13-38-5)29-16(3)33/h15,18-23,35H,7-14H2,1-6H3,(H,29,33)(H,30,34)(H,31,36)(H,32,37)/t19?,20-,21-,22?,23?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide?
(2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide has a molecular weight of 564.67 g/mol, XLogP of 0.88, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[5-[[(2S)-2-acetamido-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-3-methoxypropanamide is sourced from PubChem (CID 67748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).