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

C36H49N5O7 — CID 70362384

IUPACpropan-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
SMILESCC(C)OC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)C(=O)N[C@@H](C)CO
InChIInChI=1S/C36H49N5O7/c1-22(2)48-36(47)32(43)30(16-24-10-5-4-6-11-24)40-35(46)31(18-27-19-37-21-38-27)41-34(45)29(33(44)39-23(3)20-42)17-26-14-9-13-25-12-7-8-15-28(25)26/h7-9,12-15,19,21-24,29-32,42-43H,4-6,10-11,16-18,20H2,1-3H3,(H,37,38)(H,39,44)(H,40,46)(H,41,45)/t23-,29?,30-,31-,32?/m0/s1
InChIKeyNYLVQEDFKXIVAH-IFBXZGRQSA-N
MW663.82 g/mol
LogP2.71
Rot. Bonds16

About 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

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 (PubChem CID 70362384) has the molecular formula C36H49N5O7 and a molecular weight of 663.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID70362384
Molecular FormulaC36H49N5O7
Molecular Weight663.82 g/mol
Exact Mass663.36
IUPAC Namepropan-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
SMILESCC(C)OC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)C(=O)N[C@@H](C)CO
InChIInChI=1S/C36H49N5O7/c1-22(2)48-36(47)32(43)30(16-24-10-5-4-6-11-24)40-35(46)31(18-27-19-37-21-38-27)41-34(45)29(33(44)39-23(3)20-42)17-26-14-9-13-25-12-7-8-15-28(25)26/h7-9,12-15,19,21-24,29-32,42-43H,4-6,10-11,16-18,20H2,1-3H3,(H,37,38)(H,39,44)(H,40,46)(H,41,45)/t23-,29?,30-,31-,32?/m0/s1
InChIKeyNYLVQEDFKXIVAH-IFBXZGRQSA-N
XLogP2.71
TPSA182.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(tert-butylsulfonylmethyl)-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]-3-naphthalen-1-ylpropanamide
CID 10101079
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
2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 67863708
benzyl N-[1-[[(2S)-1-(2-cyclohexylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 173405524
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429310
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
benzyl N-[(2S)-1-[[(2S)-1-[[1-(butan-2-ylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428170
2-[[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]ethyl]-hydroxyphosphoryl]acetic acid
CID 70045240
2-benzyl-N'-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanediamide
CID 22847788
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]-3-phenylpropanamide
CID 22879321
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)C(=O)N[C@@H](C)CO.
What is the InChIKey of 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?
The InChIKey is NYLVQEDFKXIVAH-IFBXZGRQSA-N. The full InChI is InChI=1S/C36H49N5O7/c1-22(2)48-36(47)32(43)30(16-24-10-5-4-6-11-24)40-35(46)31(18-27-19-37-21-38-27)41-34(45)29(33(44)39-23(3)20-42)17-26-14-9-13-25-12-7-8-15-28(25)26/h7-9,12-15,19,21-24,29-32,42-43H,4-6,10-11,16-18,20H2,1-3H3,(H,37,38)(H,39,44)(H,40,46)(H,41,45)/t23-,29?,30-,31-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 663.82 g/mol, XLogP of 2.71, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70362384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).