5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid

C54H84N6O9 — CID 161276005

IUPAC5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(CC(N)C(=O)C[C@H](C)C(=O)NCC(=O)CC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)CC(CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C54H84N6O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25-50(64)69-45-28-26-41(27-29-45)34-46(55)48(62)32-39(4)51(65)59-37-44(61)35-43(33-40-22-18-17-19-23-40)52(66)60-47(31-38(2)3)49(63)36-42(53(67)68)24-21-30-58-54(56)57/h17-19,22-23,26-29,38-39,42-43,46-47H,5-16,20-21,24-25,30-37,55H2,1-4H3,(H,59,65)(H,60,66)(H,67,68)(H4,56,57,58)/t39-,42?,43?,46?,47?/m0/s1
InChIKeyVELHKBYDVMIACR-APPDYOOOSA-N
MW961.30 g/mol
LogP7.72
Rot. Bonds39

About 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid

5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid (PubChem CID 161276005) has the molecular formula C54H84N6O9 and a molecular weight of 961.30 g/mol. Its IUPAC name is 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid
PubChem CID161276005
Molecular FormulaC54H84N6O9
Molecular Weight961.30 g/mol
Exact Mass960.63
IUPAC Name5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(CC(N)C(=O)C[C@H](C)C(=O)NCC(=O)CC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)CC(CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C54H84N6O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25-50(64)69-45-28-26-41(27-29-45)34-46(55)48(62)32-39(4)51(65)59-37-44(61)35-43(33-40-22-18-17-19-23-40)52(66)60-47(31-38(2)3)49(63)36-42(53(67)68)24-21-30-58-54(56)57/h17-19,22-23,26-29,38-39,42-43,46-47H,5-16,20-21,24-25,30-37,55H2,1-4H3,(H,59,65)(H,60,66)(H,67,68)(H4,56,57,58)/t39-,42?,43?,46?,47?/m0/s1
InChIKeyVELHKBYDVMIACR-APPDYOOOSA-N
XLogP7.72
TPSA263.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.30
LogP ≤ 57.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid with MolForge

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Related Compounds

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,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide
CID 159030703
(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
N-[(4S)-5-[[(4R)-7-(diaminomethylideneamino)-4-[[(4S,7R)-10-(diaminomethylideneamino)-2,7-dimethyl-5-oxodecan-4-yl]carbamoyl]-2-oxoheptyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
CID 58538212
(2S)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide
CID 158228099
(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 10122733
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18243507
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
(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
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18241128
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 22705259

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid?
The IUPAC name of 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid (CID 161276005) is 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid?
The canonical SMILES for 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid is CCCCCCCCCCCCCCCC(=O)Oc1ccc(CC(N)C(=O)C[C@H](C)C(=O)NCC(=O)CC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)CC(CCCN=C(N)N)C(=O)O)cc1.
What is the InChIKey of 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid?
The InChIKey is VELHKBYDVMIACR-APPDYOOOSA-N. The full InChI is InChI=1S/C54H84N6O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25-50(64)69-45-28-26-41(27-29-45)34-46(55)48(62)32-39(4)51(65)59-37-44(61)35-43(33-40-22-18-17-19-23-40)52(66)60-47(31-38(2)3)49(63)36-42(53(67)68)24-21-30-58-54(56)57/h17-19,22-23,26-29,38-39,42-43,46-47H,5-16,20-21,24-25,30-37,55H2,1-4H3,(H,59,65)(H,60,66)(H,67,68)(H4,56,57,58)/t39-,42?,43?,46?,47?/m0/s1.
What are the key properties of 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid?
5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid has a molecular weight of 961.30 g/mol, XLogP of 7.72, 39 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[(2S)-5-amino-6-(4-hexadecanoyloxyphenyl)-2-methyl-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 161276005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).