CID 160841774

C102H144B16N16O14 — CID 160841774

IUPAC—
SMILESC.C.CC#CC#CC#CC.CC#CC#CC#CC.NC(=O)C1CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C=CC(=O)N1.NC(=O)C1CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C=CC(=O)N1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B]B([B])B([B])B([B])[B].[B]B([B])B([B])B([B])[B].[H][2H].[H][2H]
InChIInChI=1S/2C42H56N8O7.2C8H6.2CH4.2B8.6H2/c2*43-38(54)33-15-7-8-22-46-40(56)34(25-28-16-18-30(19-17-28)37(53)29-12-5-2-6-13-29)50-41(57)35(24-27-10-3-1-4-11-27)49-39(55)31(14-9-23-47-42(44)45)26-32(51)20-21-36(52)48-33;2*1-3-5-7-8-6-4-2;;;2*1-6(2)8(5)7(3)4;;;;;;/h2*2,5-6,12-13,16-21,27,31,33-35H,1,3-4,7-11,14-15,22-26H2,(H2,43,54)(H,46,56)(H,48,52)(H,49,55)(H,50,57)(H4,44,45,47);2*1-2H3;2*1H4;;;6*1H/t2*31-,33?,34?,35+;;;;;;;;;;;;/m11............/s1/i;;;;;;;;4*1+1D;2*1+1
InChIKeyMPGRKVIDFICRHJ-YMONNSIJSA-N
MW2001.43 g/mol
LogP2.44
Rot. Bonds26

About CID 160841774

CID 160841774 (PubChem CID 160841774) has the molecular formula C102H144B16N16O14 and a molecular weight of 2001.43 g/mol.

Molecular Properties

Compound NameCID 160841774
PubChem CID160841774
Molecular FormulaC102H144B16N16O14
Molecular Weight2001.43 g/mol
Exact Mass2003.32
IUPAC Name—
SMILESC.C.CC#CC#CC#CC.CC#CC#CC#CC.NC(=O)C1CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C=CC(=O)N1.NC(=O)C1CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C=CC(=O)N1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B]B([B])B([B])B([B])[B].[B]B([B])B([B])B([B])[B].[H][2H].[H][2H]
InChIInChI=1S/2C42H56N8O7.2C8H6.2CH4.2B8.6H2/c2*43-38(54)33-15-7-8-22-46-40(56)34(25-28-16-18-30(19-17-28)37(53)29-12-5-2-6-13-29)50-41(57)35(24-27-10-3-1-4-11-27)49-39(55)31(14-9-23-47-42(44)45)26-32(51)20-21-36(52)48-33;2*1-3-5-7-8-6-4-2;;;2*1-6(2)8(5)7(3)4;;;;;;/h2*2,5-6,12-13,16-21,27,31,33-35H,1,3-4,7-11,14-15,22-26H2,(H2,43,54)(H,46,56)(H,48,52)(H,49,55)(H,50,57)(H4,44,45,47);2*1-2H3;2*1H4;;;6*1H/t2*31-,33?,34?,35+;;;;;;;;;;;;/m11............/s1/i;;;;;;;;4*1+1D;2*1+1
InChIKeyMPGRKVIDFICRHJ-YMONNSIJSA-N
XLogP2.44
TPSA516.06 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002001.43
LogP ≤ 52.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze CID 160841774 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-aminobutyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
CID 155889039
(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
CID 56593379
(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium
CID 159845200
(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
CID 56593359
2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine
CID 10580011
2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 72736741
(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
CID 56593352
(17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide
CID 91052535
(9Z)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide
CID 23573621
2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine
CID 118712254
(2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide
CID 59630657
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044

Frequently Asked Questions

What is the IUPAC name of CID 160841774?
The IUPAC name of CID 160841774 (CID 160841774) is not available.
What is the SMILES notation for CID 160841774?
The canonical SMILES for CID 160841774 is C.C.CC#CC#CC#CC.CC#CC#CC#CC.NC(=O)C1CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C=CC(=O)N1.NC(=O)C1CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C=CC(=O)N1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B]B([B])B([B])B([B])[B].[B]B([B])B([B])B([B])[B].[H][2H].[H][2H].
What is the InChIKey of CID 160841774?
The InChIKey is MPGRKVIDFICRHJ-YMONNSIJSA-N. The full InChI is InChI=1S/2C42H56N8O7.2C8H6.2CH4.2B8.6H2/c2*43-38(54)33-15-7-8-22-46-40(56)34(25-28-16-18-30(19-17-28)37(53)29-12-5-2-6-13-29)50-41(57)35(24-27-10-3-1-4-11-27)49-39(55)31(14-9-23-47-42(44)45)26-32(51)20-21-36(52)48-33;2*1-3-5-7-8-6-4-2;;;2*1-6(2)8(5)7(3)4;;;;;;/h2*2,5-6,12-13,16-21,27,31,33-35H,1,3-4,7-11,14-15,22-26H2,(H2,43,54)(H,46,56)(H,48,52)(H,49,55)(H,50,57)(H4,44,45,47);2*1-2H3;2*1H4;;;6*1H/t2*31-,33?,34?,35+;;;;;;;;;;;;/m11............/s1/i;;;;;;;;4*1+1D;2*1+1.
What are the key properties of CID 160841774?
CID 160841774 has a molecular weight of 2001.43 g/mol, XLogP of 2.44, 26 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160841774 is sourced from PubChem (CID 160841774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).