CID 157418870

C54H57ClN12O7S3 — CID 157418870

IUPAC—
SMILESCC(=O)c1cn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.S.S=S
InChIInChI=1S/C27H26N6O3.C17H15N3O3.C10H13N3O.ClH.S2.H2S/c1-16-5-4-6-25(30-16)31-27(36)24-9-10-33(24)26(35)15-32-14-22(17(2)34)21-11-19(7-8-23(21)32)20-12-28-18(3)29-13-20;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;;1-2;/h4-8,11-14,24H,9-10,15H2,1-3H3,(H,30,31,36);3-8H,9H2,1-2H3,(H,22,23);2-4,8,11H,5-6H2,1H3,(H,12,13,14);1H;;1H2/t24-;;8-;;;/m0.0.../s1
InChIKeyPXIMYULREQNWKK-UBENISKESA-N
MW1117.78 g/mol
LogP7.47
Rot. Bonds12

About CID 157418870

CID 157418870 (PubChem CID 157418870) has the molecular formula C54H57ClN12O7S3 and a molecular weight of 1117.78 g/mol.

Molecular Properties

Compound NameCID 157418870
PubChem CID157418870
Molecular FormulaC54H57ClN12O7S3
Molecular Weight1117.78 g/mol
Exact Mass1116.33
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.S.S=S
InChIInChI=1S/C27H26N6O3.C17H15N3O3.C10H13N3O.ClH.S2.H2S/c1-16-5-4-6-25(30-16)31-27(36)24-9-10-33(24)26(35)15-32-14-22(17(2)34)21-11-19(7-8-23(21)32)20-12-28-18(3)29-13-20;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;;1-2;/h4-8,11-14,24H,9-10,15H2,1-3H3,(H,30,31,36);3-8H,9H2,1-2H3,(H,22,23);2-4,8,11H,5-6H2,1H3,(H,12,13,14);1H;;1H2/t24-;;8-;;;/m0.0.../s1
InChIKeyPXIMYULREQNWKK-UBENISKESA-N
XLogP7.47
TPSA249.18 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.78
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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Related Compounds

1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide
CID 126623979
1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide
CID 126624065
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118323588
N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
CID 126617566
(3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide
CID 159226426
5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 135221676
[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
CID 139313778
CID 161419303
CID 161419303
methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
CID 169052584
CID 159969152
CID 159969152
CID 167707583
CID 167707583
(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175776791

Frequently Asked Questions

What is the IUPAC name of CID 157418870?
The IUPAC name of CID 157418870 (CID 157418870) is not available.
What is the SMILES notation for CID 157418870?
The canonical SMILES for CID 157418870 is CC(=O)c1cn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.S.S=S.
What is the InChIKey of CID 157418870?
The InChIKey is PXIMYULREQNWKK-UBENISKESA-N. The full InChI is InChI=1S/C27H26N6O3.C17H15N3O3.C10H13N3O.ClH.S2.H2S/c1-16-5-4-6-25(30-16)31-27(36)24-9-10-33(24)26(35)15-32-14-22(17(2)34)21-11-19(7-8-23(21)32)20-12-28-18(3)29-13-20;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;;1-2;/h4-8,11-14,24H,9-10,15H2,1-3H3,(H,30,31,36);3-8H,9H2,1-2H3,(H,22,23);2-4,8,11H,5-6H2,1H3,(H,12,13,14);1H;;1H2/t24-;;8-;;;/m0.0.../s1.
What are the key properties of CID 157418870?
CID 157418870 has a molecular weight of 1117.78 g/mol, XLogP of 7.47, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157418870 is sourced from PubChem (CID 157418870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).