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

C42H47N5O7 — CID 70428048

IUPACbenzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C42H47N5O7/c1-28(2)20-35(38(48)23-39(49)53-25-29-12-5-3-6-13-29)45-41(51)37(22-33-24-43-27-44-33)46-40(50)36(47-42(52)54-26-30-14-7-4-8-15-30)21-32-18-11-17-31-16-9-10-19-34(31)32/h3-19,24,27-28,35-38,48H,20-23,25-26H2,1-2H3,(H,43,44)(H,45,51)(H,46,50)(H,47,52)/t35?,36-,37+,38?/m1/s1
InChIKeySDCQYIBAFBCRMS-DQSYVCOOSA-N
MW733.87 g/mol
LogP5.15
Rot. Bonds18

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

benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 70428048) has the molecular formula C42H47N5O7 and a molecular weight of 733.87 g/mol. Its IUPAC name is benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
PubChem CID70428048
Molecular FormulaC42H47N5O7
Molecular Weight733.87 g/mol
Exact Mass733.35
IUPAC Namebenzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C42H47N5O7/c1-28(2)20-35(38(48)23-39(49)53-25-29-12-5-3-6-13-29)45-41(51)37(22-33-24-43-27-44-33)46-40(50)36(47-42(52)54-26-30-14-7-4-8-15-30)21-32-18-11-17-31-16-9-10-19-34(31)32/h3-19,24,27-28,35-38,48H,20-23,25-26H2,1-2H3,(H,43,44)(H,45,51)(H,46,50)(H,47,52)/t35?,36-,37+,38?/m1/s1
InChIKeySDCQYIBAFBCRMS-DQSYVCOOSA-N
XLogP5.15
TPSA171.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-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-[(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
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 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
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-[(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
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428844
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-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 70429309

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The IUPAC name of 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) is benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The canonical SMILES for benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate is CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The InChIKey is SDCQYIBAFBCRMS-DQSYVCOOSA-N. The full InChI is InChI=1S/C42H47N5O7/c1-28(2)20-35(38(48)23-39(49)53-25-29-12-5-3-6-13-29)45-41(51)37(22-33-24-43-27-44-33)46-40(50)36(47-42(52)54-26-30-14-7-4-8-15-30)21-32-18-11-17-31-16-9-10-19-34(31)32/h3-19,24,27-28,35-38,48H,20-23,25-26H2,1-2H3,(H,43,44)(H,45,51)(H,46,50)(H,47,52)/t35?,36-,37+,38?/m1/s1.
What are the key properties of benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 733.87 g/mol, XLogP of 5.15, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 70428048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).