tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide

C59H74N6O4 — CID 175823287

IUPACtert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.Cc1ccc(N2CCNC(C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C32H41N3O3.C27H33N3O/c1-21(2)29-20-34(17-18-35(29)31(37)38-32(5,6)7)25-16-15-22(3)28(19-25)30(36)33-23(4)26-14-10-12-24-11-8-9-13-27(24)26;1-18(2)26-17-30(15-14-28-26)22-13-12-19(3)25(16-22)27(31)29-20(4)23-11-7-9-21-8-5-6-10-24(21)23/h8-16,19,21,23,29H,17-18,20H2,1-7H3,(H,33,36);5-13,16,18,20,26,28H,14-15,17H2,1-4H3,(H,29,31)/t23-,29-;20-,26?/m11/s1
InChIKeyHHSUGLYUJGINHP-MKVFUUSXSA-N
MW931.28 g/mol
LogP11.79
Rot. Bonds10

About tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide

tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide (PubChem CID 175823287) has the molecular formula C59H74N6O4 and a molecular weight of 931.28 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
PubChem CID175823287
Molecular FormulaC59H74N6O4
Molecular Weight931.28 g/mol
Exact Mass930.58
IUPAC Nametert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.Cc1ccc(N2CCNC(C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C32H41N3O3.C27H33N3O/c1-21(2)29-20-34(17-18-35(29)31(37)38-32(5,6)7)25-16-15-22(3)28(19-25)30(36)33-23(4)26-14-10-12-24-11-8-9-13-27(24)26;1-18(2)26-17-30(15-14-28-26)22-13-12-19(3)25(16-22)27(31)29-20(4)23-11-7-9-21-8-5-6-10-24(21)23/h8-16,19,21,23,29H,17-18,20H2,1-7H3,(H,33,36);5-13,16,18,20,26,28H,14-15,17H2,1-4H3,(H,29,31)/t23-,29-;20-,26?/m11/s1
InChIKeyHHSUGLYUJGINHP-MKVFUUSXSA-N
XLogP11.79
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.28
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide with MolForge

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Related Compounds

2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
CID 165116211
tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 164866070
2-methyl-5-[1-(4-methylpiperazin-2-yl)ethenylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231750
tert-butyl (2R)-2-[[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175710868
5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid
CID 171792234
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[[(2S)-pyrrolidin-2-yl]methylamino]benzamide
CID 163231585
tert-butyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 35704649
1-[[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 174237502
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 175358217
tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
The IUPAC name of tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide (CID 175823287) is tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide.
What is the SMILES notation for tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
The canonical SMILES for tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide is Cc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.Cc1ccc(N2CCNC(C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
The InChIKey is HHSUGLYUJGINHP-MKVFUUSXSA-N. The full InChI is InChI=1S/C32H41N3O3.C27H33N3O/c1-21(2)29-20-34(17-18-35(29)31(37)38-32(5,6)7)25-16-15-22(3)28(19-25)30(36)33-23(4)26-14-10-12-24-11-8-9-13-27(24)26;1-18(2)26-17-30(15-14-28-26)22-13-12-19(3)25(16-22)27(31)29-20(4)23-11-7-9-21-8-5-6-10-24(21)23/h8-16,19,21,23,29H,17-18,20H2,1-7H3,(H,33,36);5-13,16,18,20,26,28H,14-15,17H2,1-4H3,(H,29,31)/t23-,29-;20-,26?/m11/s1.
What are the key properties of tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide has a molecular weight of 931.28 g/mol, XLogP of 11.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide is sourced from PubChem (CID 175823287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).