2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C42H64Cl2N10O10 — CID 166925259

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C42H64Cl2N10O10/c1-22(2)16-30(38(60)54-33(41(63)64)19-25-11-13-27(43)28(44)17-25)52-40(62)32(21-36(46)58)53-39(61)31(18-24-8-5-4-6-9-24)51-37(59)26(12-14-35(45)57)20-34(56)29(50-23(3)55)10-7-15-49-42(47)48/h11,13,17,22,24,26,29-33H,4-10,12,14-16,18-21H2,1-3H3,(H2,45,57)(H2,46,58)(H,50,55)(H,51,59)(H,52,62)(H,53,61)(H,54,60)(H,63,64)(H4,47,48,49)/t26-,29+,30+,31+,32+,33?/m1/s1
InChIKeyOSNWAZPAIYBTRU-VHKCZTCFSA-N
MW939.94 g/mol
LogP0.85
Rot. Bonds28

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 166925259) has the molecular formula C42H64Cl2N10O10 and a molecular weight of 939.94 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID166925259
Molecular FormulaC42H64Cl2N10O10
Molecular Weight939.94 g/mol
Exact Mass938.42
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C42H64Cl2N10O10/c1-22(2)16-30(38(60)54-33(41(63)64)19-25-11-13-27(43)28(44)17-25)52-40(62)32(21-36(46)58)53-39(61)31(18-24-8-5-4-6-9-24)51-37(59)26(12-14-35(45)57)20-34(56)29(50-23(3)55)10-7-15-49-42(47)48/h11,13,17,22,24,26,29-33H,4-10,12,14-16,18-21H2,1-3H3,(H2,45,57)(H2,46,58)(H,50,55)(H,51,59)(H,52,62)(H,53,61)(H,54,60)(H,63,64)(H4,47,48,49)/t26-,29+,30+,31+,32+,33?/m1/s1
InChIKeyOSNWAZPAIYBTRU-VHKCZTCFSA-N
XLogP0.85
TPSA350.45 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.94
LogP ≤ 50.85
H-Bond Donors ≤ 510
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'}

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid 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

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 166919869
3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166919797
3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162428493
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 170151320
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635068
(2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 11766526
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166626606
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 53363369
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 15725953
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 22703276
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 155544214
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10741719

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 166925259) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is OSNWAZPAIYBTRU-VHKCZTCFSA-N. The full InChI is InChI=1S/C42H64Cl2N10O10/c1-22(2)16-30(38(60)54-33(41(63)64)19-25-11-13-27(43)28(44)17-25)52-40(62)32(21-36(46)58)53-39(61)31(18-24-8-5-4-6-9-24)51-37(59)26(12-14-35(45)57)20-34(56)29(50-23(3)55)10-7-15-49-42(47)48/h11,13,17,22,24,26,29-33H,4-10,12,14-16,18-21H2,1-3H3,(H2,45,57)(H2,46,58)(H,50,55)(H,51,59)(H,52,62)(H,53,61)(H,54,60)(H,63,64)(H4,47,48,49)/t26-,29+,30+,31+,32+,33?/m1/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 939.94 g/mol, XLogP of 0.85, 28 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,5S)-5-acetamido-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 166925259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).