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

C26H46F2N4O7 — CID 22845648

IUPAC(2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide
SMILESCOC[C@H](N)C(=O)N(C(C)=O)C(CC1CCCCC1)C(O)C(F)(F)C(C(C)C)N(C(C)=O)C(=O)[C@@H](N)COC
InChIInChI=1S/C26H46F2N4O7/c1-15(2)22(32(17(4)34)25(37)20(30)14-39-6)26(27,28)23(35)21(12-18-10-8-7-9-11-18)31(16(3)33)24(36)19(29)13-38-5/h15,18-23,35H,7-14,29-30H2,1-6H3/t19-,20-,21?,22?,23?/m0/s1
InChIKeyDZAIJKKCOFPYHS-PDGLIMJKSA-N
MW564.67 g/mol
LogP1.04
Rot. Bonds14

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

(2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide (PubChem CID 22845648) has the molecular formula C26H46F2N4O7 and a molecular weight of 564.67 g/mol. Its IUPAC name is (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide
PubChem CID22845648
Molecular FormulaC26H46F2N4O7
Molecular Weight564.67 g/mol
Exact Mass564.33
IUPAC Name(2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide
SMILESCOC[C@H](N)C(=O)N(C(C)=O)C(CC1CCCCC1)C(O)C(F)(F)C(C(C)C)N(C(C)=O)C(=O)[C@@H](N)COC
InChIInChI=1S/C26H46F2N4O7/c1-15(2)22(32(17(4)34)25(37)20(30)14-39-6)26(27,28)23(35)21(12-18-10-8-7-9-11-18)31(16(3)33)24(36)19(29)13-38-5/h15,18-23,35H,7-14,29-30H2,1-6H3/t19-,20-,21?,22?,23?/m0/s1
InChIKeyDZAIJKKCOFPYHS-PDGLIMJKSA-N
XLogP1.04
TPSA165.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-cycloheptyl-3-methoxy-N-methylpropanamide
CID 81083505
2-amino-N-cyclohexyl-N-ethyl-3-methoxypropanamide
CID 81080942
(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18655656
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N,N-bis(methoxymethyl)butanamide
CID 70065085
2-amino-N-cyclopentyl-3-methoxy-N-(3-methylbutyl)propanamide
CID 81101488
2-amino-3-cyclohexyl-N-(3-methoxypropyl)-N-methylpropanamide
CID 114264774
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
CID 70060480
3-amino-4-cyclohexylbutan-2-one
CID 20668322
2-amino-3-cyclohexyl-N,N-dimethylpropanamide
CID 83618462
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate
CID 22849150
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
(2R)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2-(cyclohexylmethyl)pentanamide
CID 97062296

Frequently Asked Questions

What is the IUPAC name of (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide?
The IUPAC name of (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide (CID 22845648) is (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide.
What is the SMILES notation for (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide?
The canonical SMILES for (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide is COC[C@H](N)C(=O)N(C(C)=O)C(CC1CCCCC1)C(O)C(F)(F)C(C(C)C)N(C(C)=O)C(=O)[C@@H](N)COC.
What is the InChIKey of (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide?
The InChIKey is DZAIJKKCOFPYHS-PDGLIMJKSA-N. The full InChI is InChI=1S/C26H46F2N4O7/c1-15(2)22(32(17(4)34)25(37)20(30)14-39-6)26(27,28)23(35)21(12-18-10-8-7-9-11-18)31(16(3)33)24(36)19(29)13-38-5/h15,18-23,35H,7-14,29-30H2,1-6H3/t19-,20-,21?,22?,23?/m0/s1.
What are the key properties of (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide?
(2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide has a molecular weight of 564.67 g/mol, XLogP of 1.04, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-acetyl-N-[5-[acetyl-[(2S)-2-amino-3-methoxypropanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methylheptan-2-yl]-2-amino-3-methoxypropanamide is sourced from PubChem (CID 22845648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).