(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid

C56H64N16O8 — CID 155558131

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCCCCCC(=O)NCCCNC(=O)c4ccc(CN(Cc5ccccn5)C(c5ccccn5)c5ccccn5)nc4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C56H64N16O8/c57-56-70-51-49(54(78)71-56)68-42(34-67-51)33-66-39-20-17-37(18-21-39)53(77)69-45(55(79)80)23-24-48(75)63-31-30-62-47(74)16-4-2-1-3-15-46(73)61-28-11-29-64-52(76)38-19-22-41(65-32-38)36-72(35-40-12-5-8-25-58-40)50(43-13-6-9-26-59-43)44-14-7-10-27-60-44/h5-10,12-14,17-22,25-27,32,34,45,50,66H,1-4,11,15-16,23-24,28-31,33,35-36H2,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,69,77)(H,79,80)(H3,57,67,70,71,78)/t45-/m0/s1
InChIKeyUQZCQSNYKKBAGJ-GWHBCOKCSA-N
MW1089.23 g/mol
LogP3.75
Rot. Bonds31

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid (PubChem CID 155558131) has the molecular formula C56H64N16O8 and a molecular weight of 1089.23 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid
PubChem CID155558131
Molecular FormulaC56H64N16O8
Molecular Weight1089.23 g/mol
Exact Mass1088.51
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCCCCCC(=O)NCCCNC(=O)c4ccc(CN(Cc5ccccn5)C(c5ccccn5)c5ccccn5)nc4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C56H64N16O8/c57-56-70-51-49(54(78)71-56)68-42(34-67-51)33-66-39-20-17-37(18-21-39)53(77)69-45(55(79)80)23-24-48(75)63-31-30-62-47(74)16-4-2-1-3-15-46(73)61-28-11-29-64-52(76)38-19-22-41(65-32-38)36-72(35-40-12-5-8-25-58-40)50(43-13-6-9-26-59-43)44-14-7-10-27-60-44/h5-10,12-14,17-22,25-27,32,34,45,50,66H,1-4,11,15-16,23-24,28-31,33,35-36H2,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,69,77)(H,79,80)(H3,57,67,70,71,78)/t45-/m0/s1
InChIKeyUQZCQSNYKKBAGJ-GWHBCOKCSA-N
XLogP3.75
TPSA347.18 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.23
LogP ≤ 53.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid (CID 155558131) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCCCCCC(=O)NCCCNC(=O)c4ccc(CN(Cc5ccccn5)C(c5ccccn5)c5ccccn5)nc4)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid?
The InChIKey is UQZCQSNYKKBAGJ-GWHBCOKCSA-N. The full InChI is InChI=1S/C56H64N16O8/c57-56-70-51-49(54(78)71-56)68-42(34-67-51)33-66-39-20-17-37(18-21-39)53(77)69-45(55(79)80)23-24-48(75)63-31-30-62-47(74)16-4-2-1-3-15-46(73)61-28-11-29-64-52(76)38-19-22-41(65-32-38)36-72(35-40-12-5-8-25-58-40)50(43-13-6-9-26-59-43)44-14-7-10-27-60-44/h5-10,12-14,17-22,25-27,32,34,45,50,66H,1-4,11,15-16,23-24,28-31,33,35-36H2,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,69,77)(H,79,80)(H3,57,67,70,71,78)/t45-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid has a molecular weight of 1089.23 g/mol, XLogP of 3.75, 31 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[8-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-8-oxooctanoyl]amino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 155558131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).