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

C39H46F2N4O7 — CID 167481254

IUPACmethyl (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
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C(CC1CCC(F)(F)CC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H46F2N4O7/c1-51-37(49)33(23-29-14-8-20-42-34(29)46)44-35(47)31(21-25-16-18-39(40,41)19-17-25)43-36(48)32(45-38(50)52-24-26-9-3-2-4-10-26)22-28-13-7-12-27-11-5-6-15-30(27)28/h2-7,9-13,15,25,29,31-33H,8,14,16-24H2,1H3,(H,42,46)(H,43,48)(H,44,47)(H,45,50)/t29-,31?,32-,33-/m0/s1
InChIKeyBQJHIPGRFJKGSU-SHVLHYGSSA-N
MW720.81 g/mol
LogP4.95
Rot. Bonds14

About 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

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 (PubChem CID 167481254) has the molecular formula C39H46F2N4O7 and a molecular weight of 720.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID167481254
Molecular FormulaC39H46F2N4O7
Molecular Weight720.81 g/mol
Exact Mass720.33
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C(CC1CCC(F)(F)CC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H46F2N4O7/c1-51-37(49)33(23-29-14-8-20-42-34(29)46)44-35(47)31(21-25-16-18-39(40,41)19-17-25)43-36(48)32(45-38(50)52-24-26-9-3-2-4-10-26)22-28-13-7-12-27-11-5-6-15-30(27)28/h2-7,9-13,15,25,29,31-33H,8,14,16-24H2,1H3,(H,42,46)(H,43,48)(H,44,47)(H,45,50)/t29-,31?,32-,33-/m0/s1
InChIKeyBQJHIPGRFJKGSU-SHVLHYGSSA-N
XLogP4.95
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.81
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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
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
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-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175379745
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C(CC1CCC(F)(F)CC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BQJHIPGRFJKGSU-SHVLHYGSSA-N. The full InChI is InChI=1S/C39H46F2N4O7/c1-51-37(49)33(23-29-14-8-20-42-34(29)46)44-35(47)31(21-25-16-18-39(40,41)19-17-25)43-36(48)32(45-38(50)52-24-26-9-3-2-4-10-26)22-28-13-7-12-27-11-5-6-15-30(27)28/h2-7,9-13,15,25,29,31-33H,8,14,16-24H2,1H3,(H,42,46)(H,43,48)(H,44,47)(H,45,50)/t29-,31?,32-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 720.81 g/mol, XLogP of 4.95, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167481254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).