CID 158674987

C89H51N11O12S2 — CID 158674987

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.OOO.OOOO.S.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)CC)cc1.[H]/N=N/N=N/N
InChIInChI=1S/C30H36N6O5S.C30H2.C29H4.H3N5.H2O4.H2O3.H2S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39);1-2H;1H,2H3;(H3,1,2,5);1-2H;1-2H;1H2/t25-,26+;;;;;;/m0....../s1
InChIKeyIEKCIOPFQRQVFD-BMHNOVCESA-N
MW1530.59 g/mol
LogP2.74
Rot. Bonds17

About CID 158674987

CID 158674987 (PubChem CID 158674987) has the molecular formula C89H51N11O12S2 and a molecular weight of 1530.59 g/mol.

Molecular Properties

Compound NameCID 158674987
PubChem CID158674987
Molecular FormulaC89H51N11O12S2
Molecular Weight1530.59 g/mol
Exact Mass1529.32
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.OOO.OOOO.S.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)CC)cc1.[H]/N=N/N=N/N
InChIInChI=1S/C30H36N6O5S.C30H2.C29H4.H3N5.H2O4.H2O3.H2S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39);1-2H;1H,2H3;(H3,1,2,5);1-2H;1-2H;1H2/t25-,26+;;;;;;/m0....../s1
InChIKeyIEKCIOPFQRQVFD-BMHNOVCESA-N
XLogP2.74
TPSA392.89 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.59
LogP ≤ 52.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide
CID 58594894
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
CID 58594928
(2S)-2-[[(2R,3R)-2-(benzylsulfonylamino)-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 24851685
N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
CID 23598182
N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide
CID 23598154
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
CID 58594981
(4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate
CID 142031228
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen
CID 159038172
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153

Frequently Asked Questions

What is the IUPAC name of CID 158674987?
The IUPAC name of CID 158674987 (CID 158674987) is not available.
What is the SMILES notation for CID 158674987?
The canonical SMILES for CID 158674987 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.OOO.OOOO.S.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)CC)cc1.[H]/N=N/N=N/N.
What is the InChIKey of CID 158674987?
The InChIKey is IEKCIOPFQRQVFD-BMHNOVCESA-N. The full InChI is InChI=1S/C30H36N6O5S.C30H2.C29H4.H3N5.H2O4.H2O3.H2S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39);1-2H;1H,2H3;(H3,1,2,5);1-2H;1-2H;1H2/t25-,26+;;;;;;/m0....../s1.
What are the key properties of CID 158674987?
CID 158674987 has a molecular weight of 1530.59 g/mol, XLogP of 2.74, 17 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158674987 is sourced from PubChem (CID 158674987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).