8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide

C33H67N5O3 — CID 165380224

IUPAC8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide
SMILESCC(C)CCCCCCC(=O)NCCCCCC(NC(C)C)C(=O)NC(CCCCCNC(C)C)C(=O)NC(C)C
InChIInChI=1S/C33H67N5O3/c1-25(2)19-13-9-10-16-22-31(39)35-24-18-12-14-20-29(36-27(5)6)33(41)38-30(32(40)37-28(7)8)21-15-11-17-23-34-26(3)4/h25-30,34,36H,9-24H2,1-8H3,(H,35,39)(H,37,40)(H,38,41)
InChIKeyPBXHWDPNGAQMMJ-UHFFFAOYSA-N
MW581.93 g/mol
LogP5.59
Rot. Bonds26

About 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide

8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide (PubChem CID 165380224) has the molecular formula C33H67N5O3 and a molecular weight of 581.93 g/mol. Its IUPAC name is 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide.

Molecular Properties

Compound Name8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide
PubChem CID165380224
Molecular FormulaC33H67N5O3
Molecular Weight581.93 g/mol
Exact Mass581.52
IUPAC Name8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide
SMILESCC(C)CCCCCCC(=O)NCCCCCC(NC(C)C)C(=O)NC(CCCCCNC(C)C)C(=O)NC(C)C
InChIInChI=1S/C33H67N5O3/c1-25(2)19-13-9-10-16-22-31(39)35-24-18-12-14-20-29(36-27(5)6)33(41)38-30(32(40)37-28(7)8)21-15-11-17-23-34-26(3)4/h25-30,34,36H,9-24H2,1-8H3,(H,35,39)(H,37,40)(H,38,41)
InChIKeyPBXHWDPNGAQMMJ-UHFFFAOYSA-N
XLogP5.59
TPSA111.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.93
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
N-(5-methylhexyl)-5-(propan-2-ylamino)pentanamide
CID 130327808
2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide
CID 164958886
N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
CID 118013521
4-methyl-N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]pentanamide
CID 146520641
4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid
CID 166081976
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N-[2-[2-(6-methylheptylamino)-2-oxoethoxy]ethyl]-4-(propan-2-ylamino)butanamide
CID 170416222
N-hexyl-6-methylheptanamide
CID 141197249
2-(5-methylhexylamino)-N-propan-2-ylpropanamide
CID 115325548

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide?
The IUPAC name of 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide (CID 165380224) is 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide.
What is the SMILES notation for 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide?
The canonical SMILES for 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide is CC(C)CCCCCCC(=O)NCCCCCC(NC(C)C)C(=O)NC(CCCCCNC(C)C)C(=O)NC(C)C.
What is the InChIKey of 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide?
The InChIKey is PBXHWDPNGAQMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67N5O3/c1-25(2)19-13-9-10-16-22-31(39)35-24-18-12-14-20-29(36-27(5)6)33(41)38-30(32(40)37-28(7)8)21-15-11-17-23-34-26(3)4/h25-30,34,36H,9-24H2,1-8H3,(H,35,39)(H,37,40)(H,38,41).
What are the key properties of 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide?
8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide has a molecular weight of 581.93 g/mol, XLogP of 5.59, 26 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide is sourced from PubChem (CID 165380224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).