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

C47H72N6O7 — CID 58528646

IUPACN-[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
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(C)=O
InChIInChI=1S/C47H72N6O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-44(58)52-34-45(59)51-33-41(56)31-39(29-37-24-26-40(55)27-25-37)46(60)53-42(30-36-20-16-15-17-21-36)43(57)32-38(35(2)54)22-19-28-50-47(48)49/h15-17,20-21,24-27,38-39,42,55H,3-14,18-19,22-23,28-34H2,1-2H3,(H,51,59)(H,52,58)(H,53,60)(H4,48,49,50)/t38?,39-,42+/m1/s1
InChIKeyBOFKPMGZZGLSPG-NYTXQIGESA-N
MW833.13 g/mol
LogP6.17
Rot. Bonds34

About 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

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 (PubChem CID 58528646) has the molecular formula C47H72N6O7 and a molecular weight of 833.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58528646
Molecular FormulaC47H72N6O7
Molecular Weight833.13 g/mol
Exact Mass832.55
IUPAC NameN-[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
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(C)=O
InChIInChI=1S/C47H72N6O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-44(58)52-34-45(59)51-33-41(56)31-39(29-37-24-26-40(55)27-25-37)46(60)53-42(30-36-20-16-15-17-21-36)43(57)32-38(35(2)54)22-19-28-50-47(48)49/h15-17,20-21,24-27,38-39,42,55H,3-14,18-19,22-23,28-34H2,1-2H3,(H,51,59)(H,52,58)(H,53,60)(H4,48,49,50)/t38?,39-,42+/m1/s1
InChIKeyBOFKPMGZZGLSPG-NYTXQIGESA-N
XLogP6.17
TPSA223.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.13
LogP ≤ 56.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 162147529
(2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 160529176
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
(2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide
CID 42641865
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
ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 21155720
N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 90935723
(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 159571889
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 19952829
(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
CID 89349590
(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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 3086068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CCCN=C(N)N)C(C)=O.
What is the InChIKey of 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?
The InChIKey is BOFKPMGZZGLSPG-NYTXQIGESA-N. The full InChI is InChI=1S/C47H72N6O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-44(58)52-34-45(59)51-33-41(56)31-39(29-37-24-26-40(55)27-25-37)46(60)53-42(30-36-20-16-15-17-21-36)43(57)32-38(35(2)54)22-19-28-50-47(48)49/h15-17,20-21,24-27,38-39,42,55H,3-14,18-19,22-23,28-34H2,1-2H3,(H,51,59)(H,52,58)(H,53,60)(H4,48,49,50)/t38?,39-,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 833.13 g/mol, XLogP of 6.17, 34 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58528646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).