3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid

C47H57N13O8 — CID 54756873

IUPAC3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N(CCC(=O)O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C47H57N13O8/c48-18-9-8-16-37(42(50)63)55-44(65)38(20-28-10-2-1-3-11-28)57-45(66)39(21-29-24-52-35-14-6-4-12-32(29)35)58-47(68)60(19-17-41(61)62)59-46(67)40(22-30-25-53-36-15-7-5-13-33(30)36)56-43(64)34(49)23-31-26-51-27-54-31/h1-7,10-15,24-27,34,37-40,52-53H,8-9,16-23,48-49H2,(H2,50,63)(H,51,54)(H,55,65)(H,56,64)(H,57,66)(H,58,68)(H,59,67)(H,61,62)/t34-,37-,38+,39-,40+/m0/s1
InChIKeyUCJKGSDEMZWXBS-YQCSTFQPSA-N
MW932.06 g/mol
LogP0.93
Rot. Bonds24

About 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid

3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid (PubChem CID 54756873) has the molecular formula C47H57N13O8 and a molecular weight of 932.06 g/mol. Its IUPAC name is 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid
PubChem CID54756873
Molecular FormulaC47H57N13O8
Molecular Weight932.06 g/mol
Exact Mass931.45
IUPAC Name3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N(CCC(=O)O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C47H57N13O8/c48-18-9-8-16-37(42(50)63)55-44(65)38(20-28-10-2-1-3-11-28)57-45(66)39(21-29-24-52-35-14-6-4-12-32(29)35)58-47(68)60(19-17-41(61)62)59-46(67)40(22-30-25-53-36-15-7-5-13-33(30)36)56-43(64)34(49)23-31-26-51-27-54-31/h1-7,10-15,24-27,34,37-40,52-53H,8-9,16-23,48-49H2,(H2,50,63)(H,51,54)(H,55,65)(H,56,64)(H,57,66)(H,58,68)(H,59,67)(H,61,62)/t34-,37-,38+,39-,40+/m0/s1
InChIKeyUCJKGSDEMZWXBS-YQCSTFQPSA-N
XLogP0.93
TPSA341.43 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.06
LogP ≤ 50.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-methylsulfamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 118912862
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 59446105
[6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium
CID 148558262
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 102221875
2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18497256
4-[[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10260053
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 46895618
(2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 145022411
6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19945472
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
CID 11686682
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18496177
5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 19944272

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid (CID 54756873) is 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid is NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N(CCC(=O)O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid?
The InChIKey is UCJKGSDEMZWXBS-YQCSTFQPSA-N. The full InChI is InChI=1S/C47H57N13O8/c48-18-9-8-16-37(42(50)63)55-44(65)38(20-28-10-2-1-3-11-28)57-45(66)39(21-29-24-52-35-14-6-4-12-32(29)35)58-47(68)60(19-17-41(61)62)59-46(67)40(22-30-25-53-36-15-7-5-13-33(30)36)56-43(64)34(49)23-31-26-51-27-54-31/h1-7,10-15,24-27,34,37-40,52-53H,8-9,16-23,48-49H2,(H2,50,63)(H,51,54)(H,55,65)(H,56,64)(H,57,66)(H,58,68)(H,59,67)(H,61,62)/t34-,37-,38+,39-,40+/m0/s1.
What are the key properties of 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid?
3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid has a molecular weight of 932.06 g/mol, XLogP of 0.93, 24 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 54756873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).