N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide

C37H65N9O6 — CID 58600151

IUPACN-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide
SMILESCNCCCCCCC(=O)NC1C[C@H]2C(=O)C3CC(NC(=O)CCCCCNC)CN3C(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3C(=O)N2C1
InChIInChI=1S/C37H65N9O6/c1-38-17-11-5-4-8-14-32(47)41-26-20-29-35(50)30-21-27(42-33(48)15-9-6-12-18-39-2)24-45(30)37(52)46-25-28(22-31(46)36(51)44(29)23-26)43-34(49)16-10-7-13-19-40-3/h26-31,38-40H,4-25H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)/t26?,27?,28?,29-,30?,31-/m0/s1
InChIKeyJHZYYMRMNUVOMP-GASXSYLASA-N
MW731.98 g/mol
LogP0.62
Rot. Bonds22

About N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide

N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide (PubChem CID 58600151) has the molecular formula C37H65N9O6 and a molecular weight of 731.98 g/mol. Its IUPAC name is N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide.

Molecular Properties

Compound NameN-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide
PubChem CID58600151
Molecular FormulaC37H65N9O6
Molecular Weight731.98 g/mol
Exact Mass731.51
IUPAC NameN-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide
SMILESCNCCCCCCC(=O)NC1C[C@H]2C(=O)C3CC(NC(=O)CCCCCNC)CN3C(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3C(=O)N2C1
InChIInChI=1S/C37H65N9O6/c1-38-17-11-5-4-8-14-32(47)41-26-20-29-35(50)30-21-27(42-33(48)15-9-6-12-18-39-2)24-45(30)37(52)46-25-28(22-31(46)36(51)44(29)23-26)43-34(49)16-10-7-13-19-40-3/h26-31,38-40H,4-25H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)/t26?,27?,28?,29-,30?,31-/m0/s1
InChIKeyJHZYYMRMNUVOMP-GASXSYLASA-N
XLogP0.62
TPSA184.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide?
The IUPAC name of N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide (CID 58600151) is N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide.
What is the SMILES notation for N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide?
The canonical SMILES for N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide is CNCCCCCCC(=O)NC1C[C@H]2C(=O)C3CC(NC(=O)CCCCCNC)CN3C(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3C(=O)N2C1.
What is the InChIKey of N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide?
The InChIKey is JHZYYMRMNUVOMP-GASXSYLASA-N. The full InChI is InChI=1S/C37H65N9O6/c1-38-17-11-5-4-8-14-32(47)41-26-20-29-35(50)30-21-27(42-33(48)15-9-6-12-18-39-2)24-45(30)37(52)46-25-28(22-31(46)36(51)44(29)23-26)43-34(49)16-10-7-13-19-40-3/h26-31,38-40H,4-25H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)/t26?,27?,28?,29-,30?,31-/m0/s1.
What are the key properties of N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide?
N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide has a molecular weight of 731.98 g/mol, XLogP of 0.62, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,13S)-5,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,3,9-triazatetracyclo[13.3.0.03,7.09,13]octadecan-11-yl]-7-(methylamino)heptanamide is sourced from PubChem (CID 58600151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).