N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide

C37H65N9O6 — CID 59344602

IUPACN-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide
SMILESCNCCCCCCC(=O)NC1C[C@H]2C(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3C(=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)45-24-28(43-34(49)16-10-7-13-19-40-3)22-31(45)37(52)46-25-27(21-30(46)36(51)44(29)23-26)42-33(48)15-9-6-12-18-39-2/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
InChIKeyRVXUVQUTYUCCJX-HAZJFTEDSA-N
MW731.98 g/mol
LogP-0.01
Rot. Bonds22

About N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide

N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide (PubChem CID 59344602) has the molecular formula C37H65N9O6 and a molecular weight of 731.98 g/mol. Its IUPAC name is N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide.

Molecular Properties

Compound NameN-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide
PubChem CID59344602
Molecular FormulaC37H65N9O6
Molecular Weight731.98 g/mol
Exact Mass731.51
IUPAC NameN-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide
SMILESCNCCCCCCC(=O)NC1C[C@H]2C(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3C(=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)45-24-28(43-34(49)16-10-7-13-19-40-3)22-31(45)37(52)46-25-27(21-30(46)36(51)44(29)23-26)42-33(48)15-9-6-12-18-39-2/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
InChIKeyRVXUVQUTYUCCJX-HAZJFTEDSA-N
XLogP-0.01
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 ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 13312517
1-(5-Oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one
CID 54478156
Ac-DL-Lys(Et)(Et)-DL-Ala-DL-Lys(Et)(Et)-DL-Pro-Gly-DL-Lys(Et)(Et)-DL-Ala-DL-Lys(Et)(Et)-DL-Pro-Gly-DL-Lys(Et)(Et)-DL-Ala-DL-Lys(Et)(Et)-DL-Pro-Gly-NH2
CID 58392072
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
N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide
CID 58600173
N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide
CID 59344598
N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide
CID 59344601
2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
CID 59935075
N,N'-dihexadecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
CID 59935087
N,N'-didodecyl-2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanediamide
CID 59935096
2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
CID 59935104
(2S)-N-[3-[dodecanoyl-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]amino]propyl]pyrrolidine-2-carboxamide
CID 129151954

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide?
The IUPAC name of N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide (CID 59344602) is N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide.
What is the SMILES notation for N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide?
The canonical SMILES for N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide is CNCCCCCCC(=O)NC1C[C@H]2C(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3C(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide?
The InChIKey is RVXUVQUTYUCCJX-HAZJFTEDSA-N. The full InChI is InChI=1S/C37H65N9O6/c1-38-17-11-5-4-8-14-32(47)41-26-20-29-35(50)45-24-28(43-34(49)16-10-7-13-19-40-3)22-31(45)37(52)46-25-27(21-30(46)36(51)44(29)23-26)42-33(48)15-9-6-12-18-39-2/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-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide?
N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide has a molecular weight of 731.98 g/mol, XLogP of -0.01, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9S,15S)-11,17-bis[6-(methylamino)hexanoylamino]-2,8,14-trioxo-1,7,13-triazatetracyclo[13.3.0.03,7.09,13]octadecan-5-yl]-7-(methylamino)heptanamide is sourced from PubChem (CID 59344602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).