CID 161120490

C59H68N8O13S5 — CID 161120490

IUPAC—
SMILESC.Cc1cccc(CC(=O)[C@@H]2CC=CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CC=CCN2C(=O)Cn2cc(C(N)=O)c3cc(C(=O)CS(=O)(=O)C4CC4)ccc32)n1.NC(=O)c1cn(CC(=O)O)c2ccc(C(=O)CS(=O)(=O)C3CC3)cc12.S.S=S
InChIInChI=1S/C29H30N4O6S.C16H16N2O6S.C13H16N2O.CH4.S2.H2S/c1-18-5-4-6-20(31-18)14-26(34)25-7-2-3-12-33(25)28(36)16-32-15-23(29(30)37)22-13-19(8-11-24(22)32)27(35)17-40(38,39)21-9-10-21;17-16(22)12-6-18(7-15(20)21)13-4-1-9(5-11(12)13)14(19)8-25(23,24)10-2-3-10;1-10-5-4-6-11(15-10)9-13(16)12-7-2-3-8-14-12;;1-2;/h2-6,8,11,13,15,21,25H,7,9-10,12,14,16-17H2,1H3,(H2,30,37);1,4-6,10H,2-3,7-8H2,(H2,17,22)(H,20,21);2-6,12,14H,7-9H2,1H3;1H4;;1H2/t25-;;12-;;;/m0.0.../s1
InChIKeyUKWQXAGUNVQNBT-HUAYBOKZSA-N
MW1257.57 g/mol
LogP4.92
Rot. Bonds20

About CID 161120490

CID 161120490 (PubChem CID 161120490) has the molecular formula C59H68N8O13S5 and a molecular weight of 1257.57 g/mol.

Molecular Properties

Compound NameCID 161120490
PubChem CID161120490
Molecular FormulaC59H68N8O13S5
Molecular Weight1257.57 g/mol
Exact Mass1256.35
IUPAC Name—
SMILESC.Cc1cccc(CC(=O)[C@@H]2CC=CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CC=CCN2C(=O)Cn2cc(C(N)=O)c3cc(C(=O)CS(=O)(=O)C4CC4)ccc32)n1.NC(=O)c1cn(CC(=O)O)c2ccc(C(=O)CS(=O)(=O)C3CC3)cc12.S.S=S
InChIInChI=1S/C29H30N4O6S.C16H16N2O6S.C13H16N2O.CH4.S2.H2S/c1-18-5-4-6-20(31-18)14-26(34)25-7-2-3-12-33(25)28(36)16-32-15-23(29(30)37)22-13-19(8-11-24(22)32)27(35)17-40(38,39)21-9-10-21;17-16(22)12-6-18(7-15(20)21)13-4-1-9(5-11(12)13)14(19)8-25(23,24)10-2-3-10;1-10-5-4-6-11(15-10)9-13(16)12-7-2-3-8-14-12;;1-2;/h2-6,8,11,13,15,21,25H,7,9-10,12,14,16-17H2,1H3,(H2,30,37);1,4-6,10H,2-3,7-8H2,(H2,17,22)(H,20,21);2-6,12,14H,7-9H2,1H3;1H4;;1H2/t25-;;12-;;;/m0.0.../s1
InChIKeyUKWQXAGUNVQNBT-HUAYBOKZSA-N
XLogP4.92
TPSA328.02 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.57
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

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CID 167707583
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CID 157418870
1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide
CID 126623777
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-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide
CID 56878336
CID 161419303
CID 161419303
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
1-[2-[(2S,4R)-4-fluoro-2-[1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]cyclopentyl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide
CID 135179061
1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)indole-3-carboxamide
CID 126653891
[3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
CID 126628912
3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of CID 161120490?
The IUPAC name of CID 161120490 (CID 161120490) is not available.
What is the SMILES notation for CID 161120490?
The canonical SMILES for CID 161120490 is C.Cc1cccc(CC(=O)[C@@H]2CC=CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CC=CCN2C(=O)Cn2cc(C(N)=O)c3cc(C(=O)CS(=O)(=O)C4CC4)ccc32)n1.NC(=O)c1cn(CC(=O)O)c2ccc(C(=O)CS(=O)(=O)C3CC3)cc12.S.S=S.
What is the InChIKey of CID 161120490?
The InChIKey is UKWQXAGUNVQNBT-HUAYBOKZSA-N. The full InChI is InChI=1S/C29H30N4O6S.C16H16N2O6S.C13H16N2O.CH4.S2.H2S/c1-18-5-4-6-20(31-18)14-26(34)25-7-2-3-12-33(25)28(36)16-32-15-23(29(30)37)22-13-19(8-11-24(22)32)27(35)17-40(38,39)21-9-10-21;17-16(22)12-6-18(7-15(20)21)13-4-1-9(5-11(12)13)14(19)8-25(23,24)10-2-3-10;1-10-5-4-6-11(15-10)9-13(16)12-7-2-3-8-14-12;;1-2;/h2-6,8,11,13,15,21,25H,7,9-10,12,14,16-17H2,1H3,(H2,30,37);1,4-6,10H,2-3,7-8H2,(H2,17,22)(H,20,21);2-6,12,14H,7-9H2,1H3;1H4;;1H2/t25-;;12-;;;/m0.0.../s1.
What are the key properties of CID 161120490?
CID 161120490 has a molecular weight of 1257.57 g/mol, XLogP of 4.92, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161120490 is sourced from PubChem (CID 161120490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).