cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide

C41H46N4O6 — CID 122647183

IUPACcis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C41H46N4O6/c1-44(32-17-21-34(50-3)22-18-32)40(48)36(25-28-11-7-5-8-12-28)42-38(46)30-15-16-31(27-30)39(47)43-37(26-29-13-9-6-10-14-29)41(49)45(2)33-19-23-35(51-4)24-20-33/h5-14,17-24,30-31,36-37H,15-16,25-27H2,1-4H3,(H,42,46)(H,43,47)/t30-,31+,36-,37-/m0/s1
InChIKeyRUJXYKIBMQBHTE-CQMORRCISA-N
MW690.84 g/mol
LogP5.20
Rot. Bonds14

About cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide

cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide (PubChem CID 122647183) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
PubChem CID122647183
Molecular FormulaC41H46N4O6
Molecular Weight690.84 g/mol
Exact Mass690.34
IUPAC Namecis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C41H46N4O6/c1-44(32-17-21-34(50-3)22-18-32)40(48)36(25-28-11-7-5-8-12-28)42-38(46)30-15-16-31(27-30)39(47)43-37(26-29-13-9-6-10-14-29)41(49)45(2)33-19-23-35(51-4)24-20-33/h5-14,17-24,30-31,36-37H,15-16,25-27H2,1-4H3,(H,42,46)(H,43,47)/t30-,31+,36-,37-/m0/s1
InChIKeyRUJXYKIBMQBHTE-CQMORRCISA-N
XLogP5.20
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
5-N-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3,5-dicarboxamide
CID 145176101
(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
CID 145175380
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide?
The IUPAC name of cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide (CID 122647183) is cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide.
What is the SMILES notation for cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide?
The canonical SMILES for cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide?
The InChIKey is RUJXYKIBMQBHTE-CQMORRCISA-N. The full InChI is InChI=1S/C41H46N4O6/c1-44(32-17-21-34(50-3)22-18-32)40(48)36(25-28-11-7-5-8-12-28)42-38(46)30-15-16-31(27-30)39(47)43-37(26-29-13-9-6-10-14-29)41(49)45(2)33-19-23-35(51-4)24-20-33/h5-14,17-24,30-31,36-37H,15-16,25-27H2,1-4H3,(H,42,46)(H,43,47)/t30-,31+,36-,37-/m0/s1.
What are the key properties of cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide?
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide has a molecular weight of 690.84 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide is sourced from PubChem (CID 122647183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).