2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid

C63H90N16O15 — CID 50939325

IUPAC2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCNc1nc(C(=O)NCCC(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)c(NCCC)nc1C(=O)NCCOC
InChIInChI=1S/C63H90N16O15/c1-6-25-66-52-50(78-53(67-26-7-2)51(79-52)61(91)69-29-30-94-5)60(90)68-28-24-49(83)71-47(35-80)59(89)76-45(33-39-17-12-9-13-18-39)58(88)74-44(32-38-15-10-8-11-16-38)57(87)75-46(34-40-20-22-41(82)23-21-40)56(86)73-43(31-37(3)4)55(85)72-42(19-14-27-70-63(64)65)54(84)77-48(36-81)62(92)93/h8-13,15-18,20-23,37,42-48,80-82H,6-7,14,19,24-36H2,1-5H3,(H,66,79)(H,67,78)(H,68,90)(H,69,91)(H,71,83)(H,72,85)(H,73,86)(H,74,88)(H,75,87)(H,76,89)(H,77,84)(H,92,93)(H4,64,65,70)
InChIKeyIYBFHDBKONFYLI-UHFFFAOYSA-N
MW1311.51 g/mol
LogP-1.39
Rot. Bonds42

About 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 50939325) has the molecular formula C63H90N16O15 and a molecular weight of 1311.51 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID50939325
Molecular FormulaC63H90N16O15
Molecular Weight1311.51 g/mol
Exact Mass1310.68
IUPAC Name2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCNc1nc(C(=O)NCCC(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)c(NCCC)nc1C(=O)NCCOC
InChIInChI=1S/C63H90N16O15/c1-6-25-66-52-50(78-53(67-26-7-2)51(79-52)61(91)69-29-30-94-5)60(90)68-28-24-49(83)71-47(35-80)59(89)76-45(33-39-17-12-9-13-18-39)58(88)74-44(32-38-15-10-8-11-16-38)57(87)75-46(34-40-20-22-41(82)23-21-40)56(86)73-43(31-37(3)4)55(85)72-42(19-14-27-70-63(64)65)54(84)77-48(36-81)62(92)93/h8-13,15-18,20-23,37,42-48,80-82H,6-7,14,19,24-36H2,1-5H3,(H,66,79)(H,67,78)(H,68,90)(H,69,91)(H,71,83)(H,72,85)(H,73,86)(H,74,88)(H,75,87)(H,76,89)(H,77,84)(H,92,93)(H4,64,65,70)
InChIKeyIYBFHDBKONFYLI-UHFFFAOYSA-N
XLogP-1.39
TPSA483.36 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.51
LogP ≤ 5-1.39
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

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-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid (CID 50939325) is 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid is CCCNc1nc(C(=O)NCCC(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)c(NCCC)nc1C(=O)NCCOC.
What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is IYBFHDBKONFYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H90N16O15/c1-6-25-66-52-50(78-53(67-26-7-2)51(79-52)61(91)69-29-30-94-5)60(90)68-28-24-49(83)71-47(35-80)59(89)76-45(33-39-17-12-9-13-18-39)58(88)74-44(32-38-15-10-8-11-16-38)57(87)75-46(34-40-20-22-41(82)23-21-40)56(86)73-43(31-37(3)4)55(85)72-42(19-14-27-70-63(64)65)54(84)77-48(36-81)62(92)93/h8-13,15-18,20-23,37,42-48,80-82H,6-7,14,19,24-36H2,1-5H3,(H,66,79)(H,67,78)(H,68,90)(H,69,91)(H,71,83)(H,72,85)(H,73,86)(H,74,88)(H,75,87)(H,76,89)(H,77,84)(H,92,93)(H4,64,65,70).
What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?
2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1311.51 g/mol, XLogP of -1.39, 42 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[3-[[5-(2-methoxyethylcarbamoyl)-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 50939325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).