N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide

C37H41N15O10 — CID 155558476

IUPACN-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide
SMILESNCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O
InChIInChI=1S/C37H41N15O10/c38-10-23-37(62)52-27(14-44-34(59)25-12-41-19-6-2-4-8-21(19)48-25)36(61)46-17-31(56)51-26(13-43-33(58)24-11-40-18-5-1-3-7-20(18)47-24)35(60)45-15-29(54)42-16-30(55)49-22(32(39)57)9-28(53)50-23/h1-8,11-12,22-23,26-27H,9-10,13-17,38H2,(H2,39,57)(H,42,54)(H,43,58)(H,44,59)(H,45,60)(H,46,61)(H,49,55)(H,50,53)(H,51,56)(H,52,62)/t22-,23?,26?,27?/m0/s1
InChIKeyZUDXGWKMZQKSOV-JTWXVQRFSA-N
MW855.83 g/mol
LogP-6.13
Rot. Bonds8

About N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide

N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide (PubChem CID 155558476) has the molecular formula C37H41N15O10 and a molecular weight of 855.83 g/mol. Its IUPAC name is N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide
PubChem CID155558476
Molecular FormulaC37H41N15O10
Molecular Weight855.83 g/mol
Exact Mass855.32
IUPAC NameN-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide
SMILESNCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O
InChIInChI=1S/C37H41N15O10/c38-10-23-37(62)52-27(14-44-34(59)25-12-41-19-6-2-4-8-21(19)48-25)36(61)46-17-31(56)51-26(13-43-33(58)24-11-40-18-5-1-3-7-20(18)47-24)35(60)45-15-29(54)42-16-30(55)49-22(32(39)57)9-28(53)50-23/h1-8,11-12,22-23,26-27H,9-10,13-17,38H2,(H2,39,57)(H,42,54)(H,43,58)(H,44,59)(H,45,60)(H,46,61)(H,49,55)(H,50,53)(H,51,56)(H,52,62)/t22-,23?,26?,27?/m0/s1
InChIKeyZUDXGWKMZQKSOV-JTWXVQRFSA-N
XLogP-6.13
TPSA382.57 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.83
LogP ≤ 5-6.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide (CID 155558476) is N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-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-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide is NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=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-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide?
The InChIKey is ZUDXGWKMZQKSOV-JTWXVQRFSA-N. The full InChI is InChI=1S/C37H41N15O10/c38-10-23-37(62)52-27(14-44-34(59)25-12-41-19-6-2-4-8-21(19)48-25)36(61)46-17-31(56)51-26(13-43-33(58)24-11-40-18-5-1-3-7-20(18)47-24)35(60)45-15-29(54)42-16-30(55)49-22(32(39)57)9-28(53)50-23/h1-8,11-12,22-23,26-27H,9-10,13-17,38H2,(H2,39,57)(H,42,54)(H,43,58)(H,44,59)(H,45,60)(H,46,61)(H,49,55)(H,50,53)(H,51,56)(H,52,62)/t22-,23?,26?,27?/m0/s1.
What are the key properties of N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide?
N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide has a molecular weight of 855.83 g/mol, XLogP of -6.13, 8 rotatable bonds, 11 hydrogen bond donors, and 15 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-15-[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 155558476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).