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-nitrophenyl)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

C44H66N18O15S2 — CID 73350181

IUPAC2-[(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-nitrophenyl)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
SMILESCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C44H66N18O15S2/c1-21(63)54-30-20-79-78-19-29(35(46)68)60-37(70)25(6-3-13-52-44(49)50)56-38(71)26(15-22-8-10-23(11-9-22)62(76)77)58-39(72)27(17-34(66)67)55-33(65)18-53-36(69)24(5-2-12-51-43(47)48)57-41(74)31-7-4-14-61(31)42(75)28(16-32(45)64)59-40(30)73/h8-11,24-31H,2-7,12-20H2,1H3,(H2,45,64)(H2,46,68)(H,53,69)(H,54,63)(H,55,65)(H,56,71)(H,57,74)(H,58,72)(H,59,73)(H,60,70)(H,66,67)(H4,47,48,51)(H4,49,50,52)/t24-,25-,26+,27-,28-,29-,30-,31+/m0/s1
InChIKeyGYDZTZMAFRCBOY-WGXNIPJUSA-N
MW1151.26 g/mol
LogP-7.00
Rot. Bonds17

About 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-nitrophenyl)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

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-nitrophenyl)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 (PubChem CID 73350181) has the molecular formula C44H66N18O15S2 and a molecular weight of 1151.26 g/mol. Its IUPAC name is 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-nitrophenyl)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.

Molecular Properties

Compound Name2-[(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-nitrophenyl)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
PubChem CID73350181
Molecular FormulaC44H66N18O15S2
Molecular Weight1151.26 g/mol
Exact Mass1150.44
IUPAC Name2-[(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-nitrophenyl)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
SMILESCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C44H66N18O15S2/c1-21(63)54-30-20-79-78-19-29(35(46)68)60-37(70)25(6-3-13-52-44(49)50)56-38(71)26(15-22-8-10-23(11-9-22)62(76)77)58-39(72)27(17-34(66)67)55-33(65)18-53-36(69)24(5-2-12-51-43(47)48)57-41(74)31-7-4-14-61(31)42(75)28(16-32(45)64)59-40(30)73/h8-11,24-31H,2-7,12-20H2,1H3,(H2,45,64)(H2,46,68)(H,53,69)(H,54,63)(H,55,65)(H,56,71)(H,57,74)(H,58,72)(H,59,73)(H,60,70)(H,66,67)(H4,47,48,51)(H4,49,50,52)/t24-,25-,26+,27-,28-,29-,30-,31+/m0/s1
InChIKeyGYDZTZMAFRCBOY-WGXNIPJUSA-N
XLogP-7.00
TPSA548.53 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.26
LogP ≤ 5-7.00
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

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': 'nitro_group', 'substructure': 'N/A'}

Analyze 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-nitrophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-nitrophenyl)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?
The IUPAC name of 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-nitrophenyl)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 73350181) is 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-nitrophenyl)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.
What is the SMILES notation for 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-nitrophenyl)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?
The canonical SMILES for 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-nitrophenyl)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 is CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of 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-nitrophenyl)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?
The InChIKey is GYDZTZMAFRCBOY-WGXNIPJUSA-N. The full InChI is InChI=1S/C44H66N18O15S2/c1-21(63)54-30-20-79-78-19-29(35(46)68)60-37(70)25(6-3-13-52-44(49)50)56-38(71)26(15-22-8-10-23(11-9-22)62(76)77)58-39(72)27(17-34(66)67)55-33(65)18-53-36(69)24(5-2-12-51-43(47)48)57-41(74)31-7-4-14-61(31)42(75)28(16-32(45)64)59-40(30)73/h8-11,24-31H,2-7,12-20H2,1H3,(H2,45,64)(H2,46,68)(H,53,69)(H,54,63)(H,55,65)(H,56,71)(H,57,74)(H,58,72)(H,59,73)(H,60,70)(H,66,67)(H4,47,48,51)(H4,49,50,52)/t24-,25-,26+,27-,28-,29-,30-,31+/m0/s1.
What are the key properties of 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-nitrophenyl)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?
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-nitrophenyl)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 has a molecular weight of 1151.26 g/mol, XLogP of -7.00, 17 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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-nitrophenyl)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 is sourced from PubChem (CID 73350181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).