propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate

C38H51N5O7 — CID 70362705

IUPACpropan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate
SMILESCC(C)OC(=O)C(O)C(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(N)C1CCCCC1
InChIInChI=1S/C38H51N5O7/c1-24(2)50-38(48)36(46)33(34(39)26-10-4-3-5-11-26)35(45)31(21-29-22-40-23-41-29)42-37(47)28(20-32(44)43-15-17-49-18-16-43)19-27-13-8-12-25-9-6-7-14-30(25)27/h6-9,12-14,22-24,26,28,31,33-34,36,46H,3-5,10-11,15-21,39H2,1-2H3,(H,40,41)(H,42,47)/t28?,31-,33?,34?,36?/m0/s1
InChIKeyQYLRQDHEECUMBU-HXMUMBHJSA-N
MW689.85 g/mol
LogP3.10
Rot. Bonds15

About propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate

propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate (PubChem CID 70362705) has the molecular formula C38H51N5O7 and a molecular weight of 689.85 g/mol. Its IUPAC name is propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate
PubChem CID70362705
Molecular FormulaC38H51N5O7
Molecular Weight689.85 g/mol
Exact Mass689.38
IUPAC Namepropan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate
SMILESCC(C)OC(=O)C(O)C(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(N)C1CCCCC1
InChIInChI=1S/C38H51N5O7/c1-24(2)50-38(48)36(46)33(34(39)26-10-4-3-5-11-26)35(45)31(21-29-22-40-23-41-29)42-37(47)28(20-32(44)43-15-17-49-18-16-43)19-27-13-8-12-25-9-6-7-14-30(25)27/h6-9,12-14,22-24,26,28,31,33-34,36,46H,3-5,10-11,15-21,39H2,1-2H3,(H,40,41)(H,42,47)/t28?,31-,33?,34?,36?/m0/s1
InChIKeyQYLRQDHEECUMBU-HXMUMBHJSA-N
XLogP3.10
TPSA176.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.85
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
CID 102059571
(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
CID 70362710
methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate
CID 15924139
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(4-aminopiperidin-1-yl)-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 70043239
propan-2-yl (3S,5S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-4-oxohexanoate
CID 70362415
(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide
CID 18607227
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 22845082
(2S)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-4-morpholin-4-yl-4-oxobutanamide
CID 67847838
propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoate
CID 70362384
(2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 15714087
2-benzyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 67908515
N-[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593532

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate?
The IUPAC name of propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate (CID 70362705) is propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate.
What is the SMILES notation for propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate?
The canonical SMILES for propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate is CC(C)OC(=O)C(O)C(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(N)C1CCCCC1.
What is the InChIKey of propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate?
The InChIKey is QYLRQDHEECUMBU-HXMUMBHJSA-N. The full InChI is InChI=1S/C38H51N5O7/c1-24(2)50-38(48)36(46)33(34(39)26-10-4-3-5-11-26)35(45)31(21-29-22-40-23-41-29)42-37(47)28(20-32(44)43-15-17-49-18-16-43)19-27-13-8-12-25-9-6-7-14-30(25)27/h6-9,12-14,22-24,26,28,31,33-34,36,46H,3-5,10-11,15-21,39H2,1-2H3,(H,40,41)(H,42,47)/t28?,31-,33?,34?,36?/m0/s1.
What are the key properties of propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate?
propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate has a molecular weight of 689.85 g/mol, XLogP of 3.10, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate is sourced from PubChem (CID 70362705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).