2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine

C72H124N18O9 — CID 160735647

IUPAC2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine
SMILESCC(=O)CC(CCCN=C(N)N)C(=O)C(C)C.CCC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CC(CCCN=C(N)N)C(=O)C(C)C.CNC(CCCN=C(N)N)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C36H54N8O4.C24H47N7O3.C12H23N3O2/c1-24(2)33(47)27(16-10-18-42-35(37)38)22-32(46)30(21-26-14-8-5-9-15-26)44-34(48)28(20-25-12-6-4-7-13-25)23-31(45)29(41-3)17-11-19-43-36(39)40;1-4-18(10-8-14-30-23(25)26)22(34)29-13-7-5-6-12-20(32)16-19(21(33)17(2)3)11-9-15-31-24(27)28;1-8(2)11(17)10(7-9(3)16)5-4-6-15-12(13)14/h4-9,12-15,24,27-30,41H,10-11,16-23H2,1-3H3,(H,44,48)(H4,37,38,42)(H4,39,40,43);17-19H,4-16H2,1-3H3,(H,29,34)(H4,25,26,30)(H4,27,28,31);8,10H,4-7H2,1-3H3,(H4,13,14,15)
InChIKeyRUXJBJZUZADPHE-UHFFFAOYSA-N
MW1385.90 g/mol
LogP4.49
Rot. Bonds51

About 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine

2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine (PubChem CID 160735647) has the molecular formula C72H124N18O9 and a molecular weight of 1385.90 g/mol. Its IUPAC name is 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine.

Molecular Properties

Compound Name2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine
PubChem CID160735647
Molecular FormulaC72H124N18O9
Molecular Weight1385.90 g/mol
Exact Mass1384.98
IUPAC Name2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine
SMILESCC(=O)CC(CCCN=C(N)N)C(=O)C(C)C.CCC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CC(CCCN=C(N)N)C(=O)C(C)C.CNC(CCCN=C(N)N)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C36H54N8O4.C24H47N7O3.C12H23N3O2/c1-24(2)33(47)27(16-10-18-42-35(37)38)22-32(46)30(21-26-14-8-5-9-15-26)44-34(48)28(20-25-12-6-4-7-13-25)23-31(45)29(41-3)17-11-19-43-36(39)40;1-4-18(10-8-14-30-23(25)26)22(34)29-13-7-5-6-12-20(32)16-19(21(33)17(2)3)11-9-15-31-24(27)28;1-8(2)11(17)10(7-9(3)16)5-4-6-15-12(13)14/h4-9,12-15,24,27-30,41H,10-11,16-23H2,1-3H3,(H,44,48)(H4,37,38,42)(H4,39,40,43);17-19H,4-16H2,1-3H3,(H,29,34)(H4,25,26,30)(H4,27,28,31);8,10H,4-7H2,1-3H3,(H4,13,14,15)
InChIKeyRUXJBJZUZADPHE-UHFFFAOYSA-N
XLogP4.49
TPSA511.72 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.90
LogP ≤ 54.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[2-benzyl-5-[[2-[[2-benzyl-5-[[2-[[2-benzyl-8-carbamimidamido-5-(methylamino)-4-oxooctanoyl]amino]-3-phenylpropanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-3-phenylpropanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-N-(11-methyl-6,10-dioxododecyl)-4-oxo-6-phenylhexanamide
CID 157173560
(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide
CID 158131526
N-[2-[[(4R)-5-[[(2S,5R)-5-acetyl-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]hexadecanamide
CID 58528646
(2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide
CID 160514000
(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
CID 147909065
(3S,6S,7S)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-(methylamino)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58070963
(4R,7S,8S)-7-[[(2R)-5-[[(2R)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-4-oxooctanoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxobutylcarbamoyl)decanoic acid
CID 58070948
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175
N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide
CID 159669998
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2S)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide
CID 158228099
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine?
The IUPAC name of 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine (CID 160735647) is 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine.
What is the SMILES notation for 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine?
The canonical SMILES for 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine is CC(=O)CC(CCCN=C(N)N)C(=O)C(C)C.CCC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CC(CCCN=C(N)N)C(=O)C(C)C.CNC(CCCN=C(N)N)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(=O)C(C)C.
What is the InChIKey of 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine?
The InChIKey is RUXJBJZUZADPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8O4.C24H47N7O3.C12H23N3O2/c1-24(2)33(47)27(16-10-18-42-35(37)38)22-32(46)30(21-26-14-8-5-9-15-26)44-34(48)28(20-25-12-6-4-7-13-25)23-31(45)29(41-3)17-11-19-43-36(39)40;1-4-18(10-8-14-30-23(25)26)22(34)29-13-7-5-6-12-20(32)16-19(21(33)17(2)3)11-9-15-31-24(27)28;1-8(2)11(17)10(7-9(3)16)5-4-6-15-12(13)14/h4-9,12-15,24,27-30,41H,10-11,16-23H2,1-3H3,(H,44,48)(H4,37,38,42)(H4,39,40,43);17-19H,4-16H2,1-3H3,(H,29,34)(H4,25,26,30)(H4,27,28,31);8,10H,4-7H2,1-3H3,(H4,13,14,15).
What are the key properties of 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine?
2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine has a molecular weight of 1385.90 g/mol, XLogP of 4.49, 51 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine is sourced from PubChem (CID 160735647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).