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

C43H50N4O5 — CID 70362415

IUPACpropan-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
SMILESCC(C)OC(=O)C(N)(O)[C@H](CC1CCCCC1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C43H50N4O5/c1-28(2)52-42(50)43(44,51)38(22-29-12-4-3-5-13-29)40(48)39(25-35-26-45-27-46-35)47-41(49)34(23-32-18-10-16-30-14-6-8-20-36(30)32)24-33-19-11-17-31-15-7-9-21-37(31)33/h6-11,14-21,26-29,34,38-39,51H,3-5,12-13,22-25,44H2,1-2H3,(H,45,46)(H,47,49)/t38-,39+,43?/m1/s1
InChIKeySMNJXBYWSAQZLB-ZWFLVBIASA-N
MW702.90 g/mol
LogP6.60
Rot. Bonds15

About 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

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 (PubChem CID 70362415) has the molecular formula C43H50N4O5 and a molecular weight of 702.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID70362415
Molecular FormulaC43H50N4O5
Molecular Weight702.90 g/mol
Exact Mass702.38
IUPAC Namepropan-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
SMILESCC(C)OC(=O)C(N)(O)[C@H](CC1CCCCC1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C43H50N4O5/c1-28(2)52-42(50)43(44,51)38(22-29-12-4-3-5-13-29)40(48)39(25-35-26-45-27-46-35)47-41(49)34(23-32-18-10-16-30-14-6-8-20-36(30)32)24-33-19-11-17-31-15-7-9-21-37(31)33/h6-11,14-21,26-29,34,38-39,51H,3-5,12-13,22-25,44H2,1-2H3,(H,45,46)(H,47,49)/t38-,39+,43?/m1/s1
InChIKeySMNJXBYWSAQZLB-ZWFLVBIASA-N
XLogP6.60
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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
N-[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593532
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
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
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 54018973
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
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
N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593545
N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 67599958
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
3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
CID 70460235

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)C(N)(O)[C@H](CC1CCCCC1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is SMNJXBYWSAQZLB-ZWFLVBIASA-N. The full InChI is InChI=1S/C43H50N4O5/c1-28(2)52-42(50)43(44,51)38(22-29-12-4-3-5-13-29)40(48)39(25-35-26-45-27-46-35)47-41(49)34(23-32-18-10-16-30-14-6-8-20-36(30)32)24-33-19-11-17-31-15-7-9-21-37(31)33/h6-11,14-21,26-29,34,38-39,51H,3-5,12-13,22-25,44H2,1-2H3,(H,45,46)(H,47,49)/t38-,39+,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 702.90 g/mol, XLogP of 6.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70362415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).