methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C36H42N4O7 — CID 167481035

IUPACmethyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O7/c1-46-35(44)31(21-27-14-8-18-37-32(27)41)39-33(42)29(19-23-16-17-23)38-34(43)30(40-36(45)47-22-24-9-3-2-4-10-24)20-26-13-7-12-25-11-5-6-15-28(25)26/h2-7,9-13,15,23,27,29-31H,8,14,16-22H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,40,45)/t27-,29-,30-,31-/m0/s1
InChIKeySWYOETIRWUTPPD-QBCKSJLUSA-N
MW642.75 g/mol
LogP3.54
Rot. Bonds14

About methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 167481035) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID167481035
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Namemethyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O7/c1-46-35(44)31(21-27-14-8-18-37-32(27)41)39-33(42)29(19-23-16-17-23)38-34(43)30(40-36(45)47-22-24-9-3-2-4-10-24)20-26-13-7-12-25-11-5-6-15-28(25)26/h2-7,9-13,15,23,27,29-31H,8,14,16-22H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,40,45)/t27-,29-,30-,31-/m0/s1
InChIKeySWYOETIRWUTPPD-QBCKSJLUSA-N
XLogP3.54
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-(4,4-difluorocyclohexyl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481254
2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 146421438
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 167481045
benzyl N-[3-naphthalen-1-yl-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate;2-methylpropane
CID 145401598
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 167481673
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-[(3S)-2-oxoazepan-3-yl]butanoate
CID 167142558
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 72546036
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 166893657

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 167481035) is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is SWYOETIRWUTPPD-QBCKSJLUSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-46-35(44)31(21-27-14-8-18-37-32(27)41)39-33(42)29(19-23-16-17-23)38-34(43)30(40-36(45)47-22-24-9-3-2-4-10-24)20-26-13-7-12-25-11-5-6-15-28(25)26/h2-7,9-13,15,23,27,29-31H,8,14,16-22H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,40,45)/t27-,29-,30-,31-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 642.75 g/mol, XLogP of 3.54, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 167481035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).