N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

C37H48N4O5 — CID 66765792

IUPACN-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O
InChIInChI=1S/C37H48N4O5/c1-24(2)34(41-20-12-19-39-37(41)45)36(44)40-29(21-27-15-7-5-8-16-27)22-30(42)32(33(38)28-17-9-6-10-18-28)31(43)23-46-35-25(3)13-11-14-26(35)4/h5-11,13-18,24,29-30,32-34,42H,12,19-23,38H2,1-4H3,(H,39,45)(H,40,44)/t29-,30-,32-,33?,34?/m0/s1
InChIKeySYOKXHJSNOCBTO-XINOPNRNSA-N
MW628.81 g/mol
LogP4.49
Rot. Bonds15

About N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (PubChem CID 66765792) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
PubChem CID66765792
Molecular FormulaC37H48N4O5
Molecular Weight628.81 g/mol
Exact Mass628.36
IUPAC NameN-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O
InChIInChI=1S/C37H48N4O5/c1-24(2)34(41-20-12-19-39-37(41)45)36(44)40-29(21-27-15-7-5-8-16-27)22-30(42)32(33(38)28-17-9-6-10-18-28)31(43)23-46-35-25(3)13-11-14-26(35)4/h5-11,13-18,24,29-30,32-34,42H,12,19-23,38H2,1-4H3,(H,39,45)(H,40,44)/t29-,30-,32-,33?,34?/m0/s1
InChIKeySYOKXHJSNOCBTO-XINOPNRNSA-N
XLogP4.49
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.81
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,4R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 169442991
[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid
CID 67977471
disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate
CID 11556831
calcium;disodium;bis([(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate)
CID 140556636
calcium 1-[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxyethyl phosphate
CID 11657863
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
CID 3010249
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide
CID 123426785
2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
CID 5493699
[(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate
CID 67235637
(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide
CID 46211816

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The IUPAC name of N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (CID 66765792) is N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is Cc1cccc(C)c1OCC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O.
What is the InChIKey of N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The InChIKey is SYOKXHJSNOCBTO-XINOPNRNSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-24(2)34(41-20-12-19-39-37(41)45)36(44)40-29(21-27-15-7-5-8-16-27)22-30(42)32(33(38)28-17-9-6-10-18-28)31(43)23-46-35-25(3)13-11-14-26(35)4/h5-11,13-18,24,29-30,32-34,42H,12,19-23,38H2,1-4H3,(H,39,45)(H,40,44)/t29-,30-,32-,33?,34?/m0/s1.
What are the key properties of N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide has a molecular weight of 628.81 g/mol, XLogP of 4.49, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 66765792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).