(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

C59H68Cl2N10O14 — CID 118898582

IUPAC(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)O)C3C(C)(C)C)cc2)cnn1C.CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C32H38ClN5O8.C27H30ClN5O6/c1-7-44-31(43)46-19(2)45-29(40)25-22(18-35-36(25)6)20-12-14-21(15-13-20)28(39)38(27-23(33)10-8-16-34-27)24-11-9-17-37(30(41)42)26(24)32(3,4)5;1-4-37-27(36)39-17(2)38-26(35)23-21(16-31-32(23)3)18-9-11-19(12-10-18)25(34)33(20-7-5-13-29-15-20)24-22(28)8-6-14-30-24/h8,10,12-16,18-19,24,26H,7,9,11,17H2,1-6H3,(H,41,42);6,8-12,14,16-17,20,29H,4-5,7,13,15H2,1-3H3/t19?,24-,26?;17?,20-/m11/s1
InChIKeyGOHZZHNNSRWWGZ-CGJJRZRHSA-N
MW1212.15 g/mol
LogP10.23
Rot. Bonds16

About (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (PubChem CID 118898582) has the molecular formula C59H68Cl2N10O14 and a molecular weight of 1212.15 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
PubChem CID118898582
Molecular FormulaC59H68Cl2N10O14
Molecular Weight1212.15 g/mol
Exact Mass1210.43
IUPAC Name(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)O)C3C(C)(C)C)cc2)cnn1C.CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C32H38ClN5O8.C27H30ClN5O6/c1-7-44-31(43)46-19(2)45-29(40)25-22(18-35-36(25)6)20-12-14-21(15-13-20)28(39)38(27-23(33)10-8-16-34-27)24-11-9-17-37(30(41)42)26(24)32(3,4)5;1-4-37-27(36)39-17(2)38-26(35)23-21(16-31-32(23)3)18-9-11-19(12-10-18)25(34)33(20-7-5-13-29-15-20)24-22(28)8-6-14-30-24/h8,10,12-16,18-19,24,26H,7,9,11,17H2,1-6H3,(H,41,42);6,8-12,14,16-17,20,29H,4-5,7,13,15H2,1-3H3/t19?,24-,26?;17?,20-/m11/s1
InChIKeyGOHZZHNNSRWWGZ-CGJJRZRHSA-N
XLogP10.23
TPSA278.27 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.15
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (CID 118898582) is (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)O)C3C(C)(C)C)cc2)cnn1C.CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C.
What is the InChIKey of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is GOHZZHNNSRWWGZ-CGJJRZRHSA-N. The full InChI is InChI=1S/C32H38ClN5O8.C27H30ClN5O6/c1-7-44-31(43)46-19(2)45-29(40)25-22(18-35-36(25)6)20-12-14-21(15-13-20)28(39)38(27-23(33)10-8-16-34-27)24-11-9-17-37(30(41)42)26(24)32(3,4)5;1-4-37-27(36)39-17(2)38-26(35)23-21(16-31-32(23)3)18-9-11-19(12-10-18)25(34)33(20-7-5-13-29-15-20)24-22(28)8-6-14-30-24/h8,10,12-16,18-19,24,26H,7,9,11,17H2,1-6H3,(H,41,42);6,8-12,14,16-17,20,29H,4-5,7,13,15H2,1-3H3/t19?,24-,26?;17?,20-/m11/s1.
What are the key properties of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 1212.15 g/mol, XLogP of 10.23, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid;1-ethoxycarbonyloxyethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 118898582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).