2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

C33H46N10O9S2 — CID 123416739

IUPAC2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
SMILESNC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(=Cc2ccccc2)C(=O)N2CCCC2C(=O)N1
InChIInChI=1S/C33H46N10O9S2/c34-28(48)23-18-54-53-14-11-25(44)39-20(9-4-5-12-37-33(35)36)29(49)38-17-26(45)40-21(16-27(46)47)30(50)41-22(15-19-7-2-1-3-8-19)32(52)43-13-6-10-24(43)31(51)42-23/h1-3,7-8,15,20-21,23-24H,4-6,9-14,16-18H2,(H2,34,48)(H,38,49)(H,39,44)(H,40,45)(H,41,50)(H,42,51)(H,46,47)(H4,35,36,37)
InChIKeyCDLVZQCUVHAEGF-UHFFFAOYSA-N
MW790.93 g/mol
LogP-2.11
Rot. Bonds9

About 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (PubChem CID 123416739) has the molecular formula C33H46N10O9S2 and a molecular weight of 790.93 g/mol. Its IUPAC name is 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
PubChem CID123416739
Molecular FormulaC33H46N10O9S2
Molecular Weight790.93 g/mol
Exact Mass790.29
IUPAC Name2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
SMILESNC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(=Cc2ccccc2)C(=O)N2CCCC2C(=O)N1
InChIInChI=1S/C33H46N10O9S2/c34-28(48)23-18-54-53-14-11-25(44)39-20(9-4-5-12-37-33(35)36)29(49)38-17-26(45)40-21(16-27(46)47)30(50)41-22(15-19-7-2-1-3-8-19)32(52)43-13-6-10-24(43)31(51)42-23/h1-3,7-8,15,20-21,23-24H,4-6,9-14,16-18H2,(H2,34,48)(H,38,49)(H,39,44)(H,40,45)(H,41,50)(H,42,51)(H,46,47)(H4,35,36,37)
InChIKeyCDLVZQCUVHAEGF-UHFFFAOYSA-N
XLogP-2.11
TPSA310.60 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 5-2.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid with MolForge

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Related Compounds

2-[(3E,6S,12S,23S)-3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-9-formyl-2,5,11,14,22-pentaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
CID 144882723
2-[(3R,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
CID 45356252
(3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid
CID 177455801
2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 11506293
2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
CID 59114012
2-[(1S,4R,12S,18S,21S)-4-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexazabicyclo[21.2.1]hexacosan-18-yl]acetic acid
CID 45357972
2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470
2-[(3S,6R,11R,14S,17R,20S,26S,29R)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid
CID 73353150
2-[(3S,6R,14S,17S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid
CID 171360220
2-[(6S,9S,15S,18R,26S)-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-18-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
CID 139483622
2-[(4R,7S,10S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid;2-[(4R,7S,10S,13S,19S)-4-carbamoyl-19-[4-(diaminomethylideneamino)butyl]-8-(1H-indol-3-ylmethyl)-7,10-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid
CID 165072972
3-[(3S,6R,11R,14S,17S,20S,26S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-20-(carboxymethyl)-26-[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-14-yl]propanoic acid
CID 10373979

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?
The IUPAC name of 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (CID 123416739) is 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?
The canonical SMILES for 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(=Cc2ccccc2)C(=O)N2CCCC2C(=O)N1.
What is the InChIKey of 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?
The InChIKey is CDLVZQCUVHAEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N10O9S2/c34-28(48)23-18-54-53-14-11-25(44)39-20(9-4-5-12-37-33(35)36)29(49)38-17-26(45)40-21(16-27(46)47)30(50)41-22(15-19-7-2-1-3-8-19)32(52)43-13-6-10-24(43)31(51)42-23/h1-3,7-8,15,20-21,23-24H,4-6,9-14,16-18H2,(H2,34,48)(H,38,49)(H,39,44)(H,40,45)(H,41,50)(H,42,51)(H,46,47)(H4,35,36,37).
What are the key properties of 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?
2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid has a molecular weight of 790.93 g/mol, XLogP of -2.11, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylidene-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is sourced from PubChem (CID 123416739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).