N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

C35H39N7O6 — CID 10439267

IUPACN-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)CO3)c(=O)c2ccc(C)nc21
InChIInChI=1S/C35H39N7O6/c1-3-42-19-27(31(44)25-11-9-21(2)38-32(25)42)34(46)39-23-10-12-29-26(18-23)33(45)37-16-14-30(43)41-28(13-15-36)35(47)40-24(20-48-29)17-22-7-5-4-6-8-22/h4-12,18-19,24,28H,3,13-17,20,36H2,1-2H3,(H,37,45)(H,39,46)(H,40,47)(H,41,43)/t24-,28-/m0/s1
InChIKeyFBNQLZUCWMSTKD-CUBQBAPOSA-N
MW653.74 g/mol
LogP2.05
Rot. Bonds7

About N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 10439267) has the molecular formula C35H39N7O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID10439267
Molecular FormulaC35H39N7O6
Molecular Weight653.74 g/mol
Exact Mass653.30
IUPAC NameN-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)CO3)c(=O)c2ccc(C)nc21
InChIInChI=1S/C35H39N7O6/c1-3-42-19-27(31(44)25-11-9-21(2)38-32(25)42)34(46)39-23-10-12-29-26(18-23)33(45)37-16-14-30(43)41-28(13-15-36)35(47)40-24(20-48-29)17-22-7-5-4-6-8-22/h4-12,18-19,24,28H,3,13-17,20,36H2,1-2H3,(H,37,45)(H,39,46)(H,40,47)(H,41,43)/t24-,28-/m0/s1
InChIKeyFBNQLZUCWMSTKD-CUBQBAPOSA-N
XLogP2.05
TPSA186.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.74
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (CID 10439267) is N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is CCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)CO3)c(=O)c2ccc(C)nc21.
What is the InChIKey of N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is FBNQLZUCWMSTKD-CUBQBAPOSA-N. The full InChI is InChI=1S/C35H39N7O6/c1-3-42-19-27(31(44)25-11-9-21(2)38-32(25)42)34(46)39-23-10-12-29-26(18-23)33(45)37-16-14-30(43)41-28(13-15-36)35(47)40-24(20-48-29)17-22-7-5-4-6-8-22/h4-12,18-19,24,28H,3,13-17,20,36H2,1-2H3,(H,37,45)(H,39,46)(H,40,47)(H,41,43)/t24-,28-/m0/s1.
What are the key properties of N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 653.74 g/mol, XLogP of 2.05, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7S)-7-(2-aminoethyl)-4-benzyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10439267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).