N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide

C47H48N18O11 — CID 155557198

IUPACN-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide
SMILESNCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O
InChIInChI=1S/C47H48N18O11/c48-14-30-46(75)65-36(20-55-43(72)33-17-52-25-9-3-6-12-28(25)60-33)47(76)64-35(19-54-42(71)32-16-51-24-8-2-5-11-27(24)59-32)45(74)57-22-39(68)63-34(18-53-41(70)31-15-50-23-7-1-4-10-26(23)58-31)44(73)56-21-38(67)61-29(40(49)69)13-37(66)62-30/h1-12,15-17,29-30,34-36H,13-14,18-22,48H2,(H2,49,69)(H,53,70)(H,54,71)(H,55,72)(H,56,73)(H,57,74)(H,61,67)(H,62,66)(H,63,68)(H,64,76)(H,65,75)/t29-,30?,34?,35?,36?/m0/s1
InChIKeyHRAUKDCCPCGKFH-PJZQXGKWSA-N
MW1041.02 g/mol
LogP-5.39
Rot. Bonds11

About N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide

N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide (PubChem CID 155557198) has the molecular formula C47H48N18O11 and a molecular weight of 1041.02 g/mol. Its IUPAC name is N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide
PubChem CID155557198
Molecular FormulaC47H48N18O11
Molecular Weight1041.02 g/mol
Exact Mass1040.37
IUPAC NameN-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide
SMILESNCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O
InChIInChI=1S/C47H48N18O11/c48-14-30-46(75)65-36(20-55-43(72)33-17-52-25-9-3-6-12-28(25)60-33)47(76)64-35(19-54-42(71)32-16-51-24-8-2-5-11-27(24)59-32)45(74)57-22-39(68)63-34(18-53-41(70)31-15-50-23-7-1-4-10-26(23)58-31)44(73)56-21-38(67)61-29(40(49)69)13-37(66)62-30/h1-12,15-17,29-30,34-36H,13-14,18-22,48H2,(H2,49,69)(H,53,70)(H,54,71)(H,55,72)(H,56,73)(H,57,74)(H,61,67)(H,62,66)(H,63,68)(H,64,76)(H,65,75)/t29-,30?,34?,35?,36?/m0/s1
InChIKeyHRAUKDCCPCGKFH-PJZQXGKWSA-N
XLogP-5.39
TPSA437.45 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.02
LogP ≤ 5-5.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide (CID 155557198) is N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide is NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O.
What is the InChIKey of N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide?
The InChIKey is HRAUKDCCPCGKFH-PJZQXGKWSA-N. The full InChI is InChI=1S/C47H48N18O11/c48-14-30-46(75)65-36(20-55-43(72)33-17-52-25-9-3-6-12-28(25)60-33)47(76)64-35(19-54-42(71)32-16-51-24-8-2-5-11-27(24)59-32)45(74)57-22-39(68)63-34(18-53-41(70)31-15-50-23-7-1-4-10-26(23)58-31)44(73)56-21-38(67)61-29(40(49)69)13-37(66)62-30/h1-12,15-17,29-30,34-36H,13-14,18-22,48H2,(H2,49,69)(H,53,70)(H,54,71)(H,55,72)(H,56,73)(H,57,74)(H,61,67)(H,62,66)(H,63,68)(H,64,76)(H,65,75)/t29-,30?,34?,35?,36?/m0/s1.
What are the key properties of N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide?
N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide has a molecular weight of 1041.02 g/mol, XLogP of -5.39, 11 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 155557198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).