N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide

C51H72N14O12S — CID 155885737

IUPACN-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)C(CC1CCCCC1)NC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC(CSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCCNC(=O)c1ccccc1NC)C(N)=O
InChIInChI=1S/C51H72N14O12S/c1-5-35(58-49(71)38(24-31-14-7-6-8-15-31)61-51(73)42-19-13-23-63(42)41-21-20-33(64(74)75)26-43(41)65(76)77)47(69)62-40(28-78-4)50(72)60-39(25-32-27-54-29-56-32)48(70)57-30(2)45(67)59-37(44(52)66)18-11-12-22-55-46(68)34-16-9-10-17-36(34)53-3/h9-10,16-17,20-21,26-27,29-31,35,37-40,42,53H,5-8,11-15,18-19,22-25,28H2,1-4H3,(H2,52,66)(H,54,56)(H,55,68)(H,57,70)(H,58,71)(H,59,67)(H,60,72)(H,61,73)(H,62,69)
InChIKeyZXWDGVAWRUKOAR-UHFFFAOYSA-N
MW1105.29 g/mol
LogP2.24
Rot. Bonds30

About N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide

N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 155885737) has the molecular formula C51H72N14O12S and a molecular weight of 1105.29 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide
PubChem CID155885737
Molecular FormulaC51H72N14O12S
Molecular Weight1105.29 g/mol
Exact Mass1104.52
IUPAC NameN-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)C(CC1CCCCC1)NC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC(CSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCCNC(=O)c1ccccc1NC)C(N)=O
InChIInChI=1S/C51H72N14O12S/c1-5-35(58-49(71)38(24-31-14-7-6-8-15-31)61-51(73)42-19-13-23-63(42)41-21-20-33(64(74)75)26-43(41)65(76)77)47(69)62-40(28-78-4)50(72)60-39(25-32-27-54-29-56-32)48(70)57-30(2)45(67)59-37(44(52)66)18-11-12-22-55-46(68)34-16-9-10-17-36(34)53-3/h9-10,16-17,20-21,26-27,29-31,35,37-40,42,53H,5-8,11-15,18-19,22-25,28H2,1-4H3,(H2,52,66)(H,54,56)(H,55,68)(H,57,70)(H,58,71)(H,59,67)(H,60,72)(H,61,73)(H,62,69)
InChIKeyZXWDGVAWRUKOAR-UHFFFAOYSA-N
XLogP2.24
TPSA377.02 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.29
LogP ≤ 52.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide 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

N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide
CID 3643888
N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 155885730
6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 19066636
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 71509908
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
CID 122601537
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883581
methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 88710065
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297265
methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride
CID 88710064
(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
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
CID 11818761
[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamic acid
CID 11158155

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide (CID 155885737) is N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide is CCC(NC(=O)C(CC1CCCCC1)NC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC(CSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCCNC(=O)c1ccccc1NC)C(N)=O.
What is the InChIKey of N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is ZXWDGVAWRUKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72N14O12S/c1-5-35(58-49(71)38(24-31-14-7-6-8-15-31)61-51(73)42-19-13-23-63(42)41-21-20-33(64(74)75)26-43(41)65(76)77)47(69)62-40(28-78-4)50(72)60-39(25-32-27-54-29-56-32)48(70)57-30(2)45(67)59-37(44(52)66)18-11-12-22-55-46(68)34-16-9-10-17-36(34)53-3/h9-10,16-17,20-21,26-27,29-31,35,37-40,42,53H,5-8,11-15,18-19,22-25,28H2,1-4H3,(H2,52,66)(H,54,56)(H,55,68)(H,57,70)(H,58,71)(H,59,67)(H,60,72)(H,61,73)(H,62,69).
What are the key properties of N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?
N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 1105.29 g/mol, XLogP of 2.24, 30 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[1-[[1-[[1-[[1-amino-6-[[2-(methylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155885737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).