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

C73H140N8O9 — CID 165066016

IUPACN-[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
SMILESCC(C)CCCCC(=O)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(=O)CCCCC(C)C)C(=O)C(C)C.CC(C)CCCCC(=O)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)C(C)C
InChIInChI=1S/C39H74N4O5.C34H66N4O4/c1-29(2)19-9-12-24-35(44)40-27-17-15-22-33(38(47)32(7)8)43-39(48)34(42-37(46)26-14-11-21-31(5)6)23-16-18-28-41-36(45)25-13-10-20-30(3)4;1-25(2)17-9-11-21-31(39)36-24-16-14-20-30(37-32(40)22-12-10-18-26(3)4)34(42)38-29(33(41)27(5)6)19-13-15-23-35-28(7)8/h29-34H,9-28H2,1-8H3,(H,40,44)(H,41,45)(H,42,46)(H,43,48);25-30,35H,9-24H2,1-8H3,(H,36,39)(H,37,40)(H,38,42)
InChIKeyRYZIIBGRWZSVDL-UHFFFAOYSA-N
MW1273.97 g/mol
LogP13.47
Rot. Bonds56

About 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

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 (PubChem CID 165066016) has the molecular formula C73H140N8O9 and a molecular weight of 1273.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165066016
Molecular FormulaC73H140N8O9
Molecular Weight1273.97 g/mol
Exact Mass1273.07
IUPAC NameN-[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
SMILESCC(C)CCCCC(=O)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(=O)CCCCC(C)C)C(=O)C(C)C.CC(C)CCCCC(=O)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)C(C)C
InChIInChI=1S/C39H74N4O5.C34H66N4O4/c1-29(2)19-9-12-24-35(44)40-27-17-15-22-33(38(47)32(7)8)43-39(48)34(42-37(46)26-14-11-21-31(5)6)23-16-18-28-41-36(45)25-13-10-20-30(3)4;1-25(2)17-9-11-21-31(39)36-24-16-14-20-30(37-32(40)22-12-10-18-26(3)4)34(42)38-29(33(41)27(5)6)19-13-15-23-35-28(7)8/h29-34H,9-28H2,1-8H3,(H,40,44)(H,41,45)(H,42,46)(H,43,48);25-30,35H,9-24H2,1-8H3,(H,36,39)(H,37,40)(H,38,42)
InChIKeyRYZIIBGRWZSVDL-UHFFFAOYSA-N
XLogP13.47
TPSA249.87 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds56
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.97
LogP ≤ 513.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
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
6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide
CID 161155649
2-[3-(methylamino)propanoylamino]-6-(propan-2-ylamino)-N-[2-(propan-2-ylamino)ethyl]hexanamide
CID 171621363
N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide
CID 156560378
(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide
CID 171639863
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCCCC(=O)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(=O)CCCCC(C)C)C(=O)C(C)C.CC(C)CCCCC(=O)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is RYZIIBGRWZSVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N4O5.C34H66N4O4/c1-29(2)19-9-12-24-35(44)40-27-17-15-22-33(38(47)32(7)8)43-39(48)34(42-37(46)26-14-11-21-31(5)6)23-16-18-28-41-36(45)25-13-10-20-30(3)4;1-25(2)17-9-11-21-31(39)36-24-16-14-20-30(37-32(40)22-12-10-18-26(3)4)34(42)38-29(33(41)27(5)6)19-13-15-23-35-28(7)8/h29-34H,9-28H2,1-8H3,(H,40,44)(H,41,45)(H,42,46)(H,43,48);25-30,35H,9-24H2,1-8H3,(H,36,39)(H,37,40)(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 1273.97 g/mol, XLogP of 13.47, 56 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165066016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).