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

C37H44N5O8P — CID 70045240

IUPAC2-[[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]ethyl]-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H44N5O8P/c43-34(44)23-51(48,49)33(18-25-10-3-1-4-11-25)42-36(46)32(20-29-21-38-24-39-29)40-35(45)31(41-37(47)50-22-26-12-5-2-6-13-26)19-28-16-9-15-27-14-7-8-17-30(27)28/h2,5-9,12-17,21,24-25,31-33H,1,3-4,10-11,18-20,22-23H2,(H,38,39)(H,40,45)(H,41,47)(H,42,46)(H,43,44)(H,48,49)/t31?,32-,33?/m0/s1
InChIKeyBYWHTVDQUBQOFO-OMYKBPHGSA-N
MW717.76 g/mol
LogP4.90
Rot. Bonds16

About 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

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 (PubChem CID 70045240) has the molecular formula C37H44N5O8P and a molecular weight of 717.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]ethyl]-hydroxyphosphoryl]acetic acid
PubChem CID70045240
Molecular FormulaC37H44N5O8P
Molecular Weight717.76 g/mol
Exact Mass717.29
IUPAC Name2-[[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]ethyl]-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H44N5O8P/c43-34(44)23-51(48,49)33(18-25-10-3-1-4-11-25)42-36(46)32(20-29-21-38-24-39-29)40-35(45)31(41-37(47)50-22-26-12-5-2-6-13-26)19-28-16-9-15-27-14-7-8-17-30(27)28/h2,5-9,12-17,21,24-25,31-33H,1,3-4,10-11,18-20,22-23H2,(H,38,39)(H,40,45)(H,41,47)(H,42,46)(H,43,44)(H,48,49)/t31?,32-,33?/m0/s1
InChIKeyBYWHTVDQUBQOFO-OMYKBPHGSA-N
XLogP4.90
TPSA199.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.76
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid
CID 70427047
[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
CID 70429325
CID 70429510
CID 70429510
[2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
CID 70429567
[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylbutyl]phosphinic acid
CID 70429577
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
benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 173420964
2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
CID 70426751
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-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 13420936
benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 70050624
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CP(=O)(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BYWHTVDQUBQOFO-OMYKBPHGSA-N. The full InChI is InChI=1S/C37H44N5O8P/c43-34(44)23-51(48,49)33(18-25-10-3-1-4-11-25)42-36(46)32(20-29-21-38-24-39-29)40-35(45)31(41-37(47)50-22-26-12-5-2-6-13-26)19-28-16-9-15-27-14-7-8-17-30(27)28/h2,5-9,12-17,21,24-25,31-33H,1,3-4,10-11,18-20,22-23H2,(H,38,39)(H,40,45)(H,41,47)(H,42,46)(H,43,44)(H,48,49)/t31?,32-,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 717.76 g/mol, XLogP of 4.90, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70045240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).