propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

C26H33ClN4O6 — CID 11249587

IUPACpropan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C[C@@H]1OC
InChIInChI=1S/C26H33ClN4O6/c1-15(2)37-26(34)16-5-7-17(8-6-16)29-24(32)14-31-10-9-21(23(13-31)36-4)30-25(33)18-11-19(27)20(28)12-22(18)35-3/h5-8,11-12,15,21,23H,9-10,13-14,28H2,1-4H3,(H,29,32)(H,30,33)/t21-,23+/m1/s1
InChIKeyLRHRBNJGHAONOC-GGAORHGYSA-N
MW533.03 g/mol
LogP2.95
Rot. Bonds9

About propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (PubChem CID 11249587) has the molecular formula C26H33ClN4O6 and a molecular weight of 533.03 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
PubChem CID11249587
Molecular FormulaC26H33ClN4O6
Molecular Weight533.03 g/mol
Exact Mass532.21
IUPAC Namepropan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C[C@@H]1OC
InChIInChI=1S/C26H33ClN4O6/c1-15(2)37-26(34)16-5-7-17(8-6-16)29-24(32)14-31-10-9-21(23(13-31)36-4)30-25(33)18-11-19(27)20(28)12-22(18)35-3/h5-8,11-12,15,21,23H,9-10,13-14,28H2,1-4H3,(H,29,32)(H,30,33)/t21-,23+/m1/s1
InChIKeyLRHRBNJGHAONOC-GGAORHGYSA-N
XLogP2.95
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

4-amino-5-chloro-N-[1-[2-(4-hydroxyanilino)-2-oxoethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 69406086
[1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 141227440
2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 11168982
propan-2-yl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 15952576
(1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 141227437
2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid
CID 91063900
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 15952881
2-(dimethylamino)ethyl 4-[[2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 15952882
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (CID 11249587) is propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C[C@@H]1OC.
What is the InChIKey of propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is LRHRBNJGHAONOC-GGAORHGYSA-N. The full InChI is InChI=1S/C26H33ClN4O6/c1-15(2)37-26(34)16-5-7-17(8-6-16)29-24(32)14-31-10-9-21(23(13-31)36-4)30-25(33)18-11-19(27)20(28)12-22(18)35-3/h5-8,11-12,15,21,23H,9-10,13-14,28H2,1-4H3,(H,29,32)(H,30,33)/t21-,23+/m1/s1.
What are the key properties of propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 533.03 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 11249587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).