tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

C41H52ClN3O6 — CID 58005520

IUPACtert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCN(C(=O)OC(C)(C)C)c1cc(N(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)ccc1Cl
InChIInChI=1S/C41H52ClN3O6/c1-40(2,3)50-38(47)43-23-21-33(30-16-11-15-29(25-30)28-13-9-8-10-14-28)34(27-43)37(46)45(31-17-18-31)32-19-20-35(42)36(26-32)44(22-12-24-49-7)39(48)51-41(4,5)6/h8-11,13-16,19-20,25-26,31,33-34H,12,17-18,21-24,27H2,1-7H3/t33-,34+/m1/s1
InChIKeyHEQOQXHTDQPOPR-NOCHOARKSA-N
MW718.34 g/mol
LogP9.32
Rot. Bonds10

About tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 58005520) has the molecular formula C41H52ClN3O6 and a molecular weight of 718.34 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
PubChem CID58005520
Molecular FormulaC41H52ClN3O6
Molecular Weight718.34 g/mol
Exact Mass717.35
IUPAC Nametert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCN(C(=O)OC(C)(C)C)c1cc(N(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)ccc1Cl
InChIInChI=1S/C41H52ClN3O6/c1-40(2,3)50-38(47)43-23-21-33(30-16-11-15-29(25-30)28-13-9-8-10-14-28)34(27-43)37(46)45(31-17-18-31)32-19-20-35(42)36(26-32)44(22-12-24-49-7)39(48)51-41(4,5)6/h8-11,13-16,19-20,25-26,31,33-34H,12,17-18,21-24,27H2,1-7H3/t33-,34+/m1/s1
InChIKeyHEQOQXHTDQPOPR-NOCHOARKSA-N
XLogP9.32
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.34
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58483665
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58005725
tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 70894567
tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate
CID 58005543
2-[6-[cyclopropyl-[(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70325250
tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 58005561
1-[3-[4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 58005813
tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58483810
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58005910
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate
CID 58005946
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate
CID 58005850
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate
CID 58005694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (CID 58005520) is tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is COCCCN(C(=O)OC(C)(C)C)c1cc(N(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)ccc1Cl.
What is the InChIKey of tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The InChIKey is HEQOQXHTDQPOPR-NOCHOARKSA-N. The full InChI is InChI=1S/C41H52ClN3O6/c1-40(2,3)50-38(47)43-23-21-33(30-16-11-15-29(25-30)28-13-9-8-10-14-28)34(27-43)37(46)45(31-17-18-31)32-19-20-35(42)36(26-32)44(22-12-24-49-7)39(48)51-41(4,5)6/h8-11,13-16,19-20,25-26,31,33-34H,12,17-18,21-24,27H2,1-7H3/t33-,34+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 718.34 g/mol, XLogP of 9.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58005520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).