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

C96H133N19O12 — CID 157173560

IUPAC5-[[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
SMILES[H]/N=C(\N)NCCCC(CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(=O)NCCCCCC(=O)CCCC(=O)C(C)C
InChIInChI=1S/C96H133N19O12/c1-64(2)82(117)48-25-44-75(116)43-23-10-24-49-106-87(122)71(42-26-50-107-93(97)98)60-86(121)79(57-68-36-17-7-18-37-68)113-88(123)73(55-66-32-13-5-14-33-66)62-84(119)77(46-28-52-109-95(101)102)111-92(127)81(59-70-40-21-9-22-41-70)115-90(125)74(56-67-34-15-6-16-35-67)63-85(120)78(47-29-53-110-96(103)104)112-91(126)80(58-69-38-19-8-20-39-69)114-89(124)72(54-65-30-11-4-12-31-65)61-83(118)76(105-3)45-27-51-108-94(99)100/h4-9,11-22,30-41,64,71-74,76-81,105H,10,23-29,42-63H2,1-3H3,(H,106,122)(H,111,127)(H,112,126)(H,113,123)(H,114,124)(H,115,125)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)
InChIKeyKRAFMDCZDQZEGV-UHFFFAOYSA-N
MW1745.24 g/mol
LogP6.45
Rot. Bonds63

About 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

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 (PubChem CID 157173560) has the molecular formula C96H133N19O12 and a molecular weight of 1745.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID157173560
Molecular FormulaC96H133N19O12
Molecular Weight1745.24 g/mol
Exact Mass1744.04
IUPAC Name5-[[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
SMILES[H]/N=C(\N)NCCCC(CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(=O)NCCCCCC(=O)CCCC(=O)C(C)C
InChIInChI=1S/C96H133N19O12/c1-64(2)82(117)48-25-44-75(116)43-23-10-24-49-106-87(122)71(42-26-50-107-93(97)98)60-86(121)79(57-68-36-17-7-18-37-68)113-88(123)73(55-66-32-13-5-14-33-66)62-84(119)77(46-28-52-109-95(101)102)111-92(127)81(59-70-40-21-9-22-41-70)115-90(125)74(56-67-34-15-6-16-35-67)63-85(120)78(47-29-53-110-96(103)104)112-91(126)80(58-69-38-19-8-20-39-69)114-89(124)72(54-65-30-11-4-12-31-65)61-83(118)76(105-3)45-27-51-108-94(99)100/h4-9,11-22,30-41,64,71-74,76-81,105H,10,23-29,42-63H2,1-3H3,(H,106,122)(H,111,127)(H,112,126)(H,113,123)(H,114,124)(H,115,125)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)
InChIKeyKRAFMDCZDQZEGV-UHFFFAOYSA-N
XLogP6.45
TPSA536.65 Ų
H-Bond Donors19
H-Bond Acceptors17
Rotatable Bonds63
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001745.24
LogP ≤ 56.45
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1017

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'}

Analyze 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 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

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
(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide
CID 161384312
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 52945966
2-[[2-[[3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(9-methyl-8-oxodecanoyl)amino]hexanoic acid
CID 171107932
(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide
CID 123230352
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
CID 161436353
5-benzyl-N-[5-benzyl-8-[[5-benzyl-6-[[1-carbamimidamido-5,12-dioxo-12-(3-oxobutylamino)dodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-11-carbamimidamido-3,6-dioxo-1-phenylundecan-2-yl]-8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2-(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanamide;1-[[2-[[dimethylamino-[2-[[dimethylamino-(4-methylpiperazin-1-yl)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-[(4,6-dimethylmorpholin-2-yl)methoxy]phosphoryl]-N-methylmethanamine
CID 158026822
(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid
CID 160709596
(2R)-N-[(2R)-4-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
CID 59916777
8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid
CID 163684987
tert-butyl N-[6-[[5-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 3332064
CID 161288654
CID 161288654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)NCCCC(CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C(CCCN/C(N)=N/[H])NC)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(=O)NCCCCCC(=O)CCCC(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is KRAFMDCZDQZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H133N19O12/c1-64(2)82(117)48-25-44-75(116)43-23-10-24-49-106-87(122)71(42-26-50-107-93(97)98)60-86(121)79(57-68-36-17-7-18-37-68)113-88(123)73(55-66-32-13-5-14-33-66)62-84(119)77(46-28-52-109-95(101)102)111-92(127)81(59-70-40-21-9-22-41-70)115-90(125)74(56-67-34-15-6-16-35-67)63-85(120)78(47-29-53-110-96(103)104)112-91(126)80(58-69-38-19-8-20-39-69)114-89(124)72(54-65-30-11-4-12-31-65)61-83(118)76(105-3)45-27-51-108-94(99)100/h4-9,11-22,30-41,64,71-74,76-81,105H,10,23-29,42-63H2,1-3H3,(H,106,122)(H,111,127)(H,112,126)(H,113,123)(H,114,124)(H,115,125)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110).
What are the key properties of 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?
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 has a molecular weight of 1745.24 g/mol, XLogP of 6.45, 63 rotatable bonds, 19 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157173560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).