ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate

C37H45N5O6 — CID 54212380

IUPACethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)CC[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H45N5O6/c1-4-47-34(43)18-17-29(19-25(2)3)40-35(44)33(21-30-22-38-24-39-30)41-36(45)32(42-37(46)48-23-26-11-6-5-7-12-26)20-28-15-10-14-27-13-8-9-16-31(27)28/h5-16,22,24-25,29,32-33H,4,17-21,23H2,1-3H3,(H,38,39)(H,40,44)(H,41,45)(H,42,46)/t29-,32-,33-/m0/s1
InChIKeyPWUXTWHSJBUIBX-LENAEUCASA-N
MW655.80 g/mol
LogP5.00
Rot. Bonds17

About ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate

ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 54212380) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
PubChem CID54212380
Molecular FormulaC37H45N5O6
Molecular Weight655.80 g/mol
Exact Mass655.34
IUPAC Nameethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)CC[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H45N5O6/c1-4-47-34(43)18-17-29(19-25(2)3)40-35(44)33(21-30-22-38-24-39-30)41-36(45)32(42-37(46)48-23-26-11-6-5-7-12-26)20-28-15-10-14-27-13-8-9-16-31(27)28/h5-16,22,24-25,29,32-33H,4,17-21,23H2,1-3H3,(H,38,39)(H,40,44)(H,41,45)(H,42,46)/t29-,32-,33-/m0/s1
InChIKeyPWUXTWHSJBUIBX-LENAEUCASA-N
XLogP5.00
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate with MolForge

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Related Compounds

ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
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-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate
CID 70428771
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
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
benzyl N-[(2S)-1-[[(2S)-1-[[1-(ethylamino)-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 70428849
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-[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
CID 70429510
CID 70429510
[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
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
benzyl N-[(2S)-1-[[(2R)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-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 70429547

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The IUPAC name of ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate (CID 54212380) is ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The canonical SMILES for ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate is CCOC(=O)CC[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The InChIKey is PWUXTWHSJBUIBX-LENAEUCASA-N. The full InChI is InChI=1S/C37H45N5O6/c1-4-47-34(43)18-17-29(19-25(2)3)40-35(44)33(21-30-22-38-24-39-30)41-36(45)32(42-37(46)48-23-26-11-6-5-7-12-26)20-28-15-10-14-27-13-8-9-16-31(27)28/h5-16,22,24-25,29,32-33H,4,17-21,23H2,1-3H3,(H,38,39)(H,40,44)(H,41,45)(H,42,46)/t29-,32-,33-/m0/s1.
What are the key properties of ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 655.80 g/mol, XLogP of 5.00, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 54212380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).