CID 161455794

C57H80N14O9S2 — CID 161455794

IUPAC—
SMILESCC(C)(C(=O)O)c1ccccc1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)[C@@](C)(NS(C)(=O)=O)c3ccccc3)cc2nc1N1CC[C@H](N)C1.N=S(=O)=O
InChIInChI=1S/C26H35N7O3S.C21H32N6O2.C10H12O2.HNO2S/c1-18-16-33-23(28-24(18)31-14-12-20(27)17-31)15-21(29-33)22-11-7-8-13-32(22)25(34)26(2,30-37(3,35)36)19-9-5-4-6-10-19;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;1-10(2,9(11)12)8-6-4-3-5-7-8;1-4(2)3/h4-6,9-10,15-16,20,22,30H,7-8,11-14,17,27H2,1-3H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-7H,1-2H3,(H,11,12);1H/t20-,22-,26-;15-,16-;;/m00../s1
InChIKeyWBDBAIMWHSZNTH-XQXMTDAOSA-N
MW1169.49 g/mol
LogP6.73
Rot. Bonds11

About CID 161455794

CID 161455794 (PubChem CID 161455794) has the molecular formula C57H80N14O9S2 and a molecular weight of 1169.49 g/mol.

Molecular Properties

Compound NameCID 161455794
PubChem CID161455794
Molecular FormulaC57H80N14O9S2
Molecular Weight1169.49 g/mol
Exact Mass1168.57
IUPAC Name—
SMILESCC(C)(C(=O)O)c1ccccc1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)[C@@](C)(NS(C)(=O)=O)c3ccccc3)cc2nc1N1CC[C@H](N)C1.N=S(=O)=O
InChIInChI=1S/C26H35N7O3S.C21H32N6O2.C10H12O2.HNO2S/c1-18-16-33-23(28-24(18)31-14-12-20(27)17-31)15-21(29-33)22-11-7-8-13-32(22)25(34)26(2,30-37(3,35)36)19-9-5-4-6-10-19;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;1-10(2,9(11)12)8-6-4-3-5-7-8;1-4(2)3/h4-6,9-10,15-16,20,22,30H,7-8,11-14,17,27H2,1-3H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-7H,1-2H3,(H,11,12);1H/t20-,22-,26-;15-,16-;;/m00../s1
InChIKeyWBDBAIMWHSZNTH-XQXMTDAOSA-N
XLogP6.73
TPSA305.01 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.49
LogP ≤ 56.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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Related Compounds

tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 154470469
2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;methane
CID 158027644
5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 159078126
tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 58029825
N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-1-methylpyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide
CID 158067155
tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
CID 160819672
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 58029869
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5-difluoro-2-methylphenyl)methanone
CID 123513408
N-[(2S)-1-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxo-2-phenylpropan-2-yl]methanesulfonamide
CID 58029853
N-[3-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide
CID 76668405
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropylpyrazolidin-3-yl)methanone
CID 90196728
tert-butyl N-[1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 139420552

Frequently Asked Questions

What is the IUPAC name of CID 161455794?
The IUPAC name of CID 161455794 (CID 161455794) is not available.
What is the SMILES notation for CID 161455794?
The canonical SMILES for CID 161455794 is CC(C)(C(=O)O)c1ccccc1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)[C@@](C)(NS(C)(=O)=O)c3ccccc3)cc2nc1N1CC[C@H](N)C1.N=S(=O)=O.
What is the InChIKey of CID 161455794?
The InChIKey is WBDBAIMWHSZNTH-XQXMTDAOSA-N. The full InChI is InChI=1S/C26H35N7O3S.C21H32N6O2.C10H12O2.HNO2S/c1-18-16-33-23(28-24(18)31-14-12-20(27)17-31)15-21(29-33)22-11-7-8-13-32(22)25(34)26(2,30-37(3,35)36)19-9-5-4-6-10-19;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;1-10(2,9(11)12)8-6-4-3-5-7-8;1-4(2)3/h4-6,9-10,15-16,20,22,30H,7-8,11-14,17,27H2,1-3H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-7H,1-2H3,(H,11,12);1H/t20-,22-,26-;15-,16-;;/m00../s1.
What are the key properties of CID 161455794?
CID 161455794 has a molecular weight of 1169.49 g/mol, XLogP of 6.73, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161455794 is sourced from PubChem (CID 161455794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).