tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C59H92Cl2N6O12 — CID 162221872

IUPACtert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCN[C@H](CCC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1.COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)CC[C@H](C[C@H]2CCCOC2)N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H50ClN3O7.C27H42ClN3O5/c1-32(2,3)43-31(39)35(4)27(19-23-9-8-17-41-22-23)13-14-28(37)36-16-7-11-25(21-36)29(24-10-6-12-26(33)20-24)42-18-15-34-30(38)40-5;1-29-24(16-20-6-5-14-35-19-20)10-11-25(32)31-13-4-8-22(18-31)26(21-7-3-9-23(28)17-21)36-15-12-30-27(33)34-2/h6,10,12,20,23,25,27,29H,7-9,11,13-19,21-22H2,1-5H3,(H,34,38);3,7,9,17,20,22,24,26,29H,4-6,8,10-16,18-19H2,1-2H3,(H,30,33)/t23-,25-,27-,29+;20-,22-,24-,26+/m11/s1
InChIKeyZUFRGZKTBQAZFV-MGGKTXIPSA-N
MW1148.32 g/mol
LogP10.00
Rot. Bonds24

About tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate

tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 162221872) has the molecular formula C59H92Cl2N6O12 and a molecular weight of 1148.32 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID162221872
Molecular FormulaC59H92Cl2N6O12
Molecular Weight1148.32 g/mol
Exact Mass1146.62
IUPAC Nametert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCN[C@H](CCC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1.COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)CC[C@H](C[C@H]2CCCOC2)N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H50ClN3O7.C27H42ClN3O5/c1-32(2,3)43-31(39)35(4)27(19-23-9-8-17-41-22-23)13-14-28(37)36-16-7-11-25(21-36)29(24-10-6-12-26(33)20-24)42-18-15-34-30(38)40-5;1-29-24(16-20-6-5-14-35-19-20)10-11-25(32)31-13-4-8-22(18-31)26(21-7-3-9-23(28)17-21)36-15-12-30-27(33)34-2/h6,10,12,20,23,25,27,29H,7-9,11,13-19,21-22H2,1-5H3,(H,34,38);3,7,9,17,20,22,24,26,29H,4-6,8,10-16,18-19H2,1-2H3,(H,30,33)/t23-,25-,27-,29+;20-,22-,24-,26+/m11/s1
InChIKeyZUFRGZKTBQAZFV-MGGKTXIPSA-N
XLogP10.00
TPSA195.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.32
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 157108333
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201465
bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate
CID 87270524
methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 67365160
tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
CID 77390380
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
CID 77390386
methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 24812281
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201492
methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 58011570
2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate
CID 67365837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 162221872) is tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CN[C@H](CCC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1.COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)CC[C@H](C[C@H]2CCCOC2)N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is ZUFRGZKTBQAZFV-MGGKTXIPSA-N. The full InChI is InChI=1S/C32H50ClN3O7.C27H42ClN3O5/c1-32(2,3)43-31(39)35(4)27(19-23-9-8-17-41-22-23)13-14-28(37)36-16-7-11-25(21-36)29(24-10-6-12-26(33)20-24)42-18-15-34-30(38)40-5;1-29-24(16-20-6-5-14-35-19-20)10-11-25(32)31-13-4-8-22(18-31)26(21-7-3-9-23(28)17-21)36-15-12-30-27(33)34-2/h6,10,12,20,23,25,27,29H,7-9,11,13-19,21-22H2,1-5H3,(H,34,38);3,7,9,17,20,22,24,26,29H,4-6,8,10-16,18-19H2,1-2H3,(H,30,33)/t23-,25-,27-,29+;20-,22-,24-,26+/m11/s1.
What are the key properties of tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 1148.32 g/mol, XLogP of 10.00, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 162221872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).