N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide

C38H48N6O5 — CID 162474067

IUPACN-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide
SMILESCN[C@@H](Cc1ccc(CN2N=NC3c4ccccc4CN(C(=O)CCCCC(=O)NCCOCCOC)c4ccccc4C32)cc1)C(C)=O
InChIInChI=1S/C38H48N6O5/c1-27(45)33(39-2)24-28-16-18-29(19-17-28)25-44-38-32-12-6-7-13-34(32)43(26-30-10-4-5-11-31(30)37(38)41-42-44)36(47)15-9-8-14-35(46)40-20-21-49-23-22-48-3/h4-7,10-13,16-19,33,37-39H,8-9,14-15,20-26H2,1-3H3,(H,40,46)/t33-,37?,38?/m0/s1
InChIKeyNXJQOLOYZRYYBO-RJZGSXQISA-N
MW668.84 g/mol
LogP5.26
Rot. Bonds17

About N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide

N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide (PubChem CID 162474067) has the molecular formula C38H48N6O5 and a molecular weight of 668.84 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide
PubChem CID162474067
Molecular FormulaC38H48N6O5
Molecular Weight668.84 g/mol
Exact Mass668.37
IUPAC NameN-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide
SMILESCN[C@@H](Cc1ccc(CN2N=NC3c4ccccc4CN(C(=O)CCCCC(=O)NCCOCCOC)c4ccccc4C32)cc1)C(C)=O
InChIInChI=1S/C38H48N6O5/c1-27(45)33(39-2)24-28-16-18-29(19-17-28)25-44-38-32-12-6-7-13-34(32)43(26-30-10-4-5-11-31(30)37(38)41-42-44)36(47)15-9-8-14-35(46)40-20-21-49-23-22-48-3/h4-7,10-13,16-19,33,37-39H,8-9,14-15,20-26H2,1-3H3,(H,40,46)/t33-,37?,38?/m0/s1
InChIKeyNXJQOLOYZRYYBO-RJZGSXQISA-N
XLogP5.26
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide?
The IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide (CID 162474067) is N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide is CN[C@@H](Cc1ccc(CN2N=NC3c4ccccc4CN(C(=O)CCCCC(=O)NCCOCCOC)c4ccccc4C32)cc1)C(C)=O.
What is the InChIKey of N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide?
The InChIKey is NXJQOLOYZRYYBO-RJZGSXQISA-N. The full InChI is InChI=1S/C38H48N6O5/c1-27(45)33(39-2)24-28-16-18-29(19-17-28)25-44-38-32-12-6-7-13-34(32)43(26-30-10-4-5-11-31(30)37(38)41-42-44)36(47)15-9-8-14-35(46)40-20-21-49-23-22-48-3/h4-7,10-13,16-19,33,37-39H,8-9,14-15,20-26H2,1-3H3,(H,40,46)/t33-,37?,38?/m0/s1.
What are the key properties of N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide?
N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide has a molecular weight of 668.84 g/mol, XLogP of 5.26, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)ethyl]-6-[5-[[4-[(2S)-2-(methylamino)-3-oxobutyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl]-6-oxohexanamide is sourced from PubChem (CID 162474067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).