(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid

C51H53N9O10S — CID 158429562

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid (PubChem CID 158429562) has the molecular formula C51H53N9O10S and a molecular weight of 984.10 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid
• PubChem CID: 158429562
• Molecular Formula: C51H53N9O10S
• Molecular Weight: 984.10 g/mol
• Exact Mass: 983.36
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid
• SMILES: Cc1ccc2c(-c3ccc(NC(=S)NCCCC(=O)CCOCCOCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)c3ccc(=O)cc-3oc2c1
• InChI: InChI=1S/C51H53N9O10S/c1-30-6-17-39-42(26-30)70-43-27-38(63)15-18-40(43)44(39)31-7-13-34(14-8-31)57-51(71)53-21-2-4-37(62)20-23-69-25-24-68-22-3-5-36(61)16-19-41(49(66)67)58-47(64)32-9-11-33(12-10-32)54-28-35-29-55-46-45(56-35)48(65)60-50(52)59-46/h6-15,17-18,26-27,29,41,54H,2-5,16,19-25,28H2,1H3,(H,58,64)(H,66,67)(H2,53,57,71)(H3,52,55,59,60,65)/t41-/m0/s1
• InChIKey: AYZLZNPCQSKLPQ-RWYGWLOXSA-N
• XLogP: 6.17
• TPSA: 282.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	984.10
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid (CID 158429562) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid is Cc1ccc2c(-c3ccc(NC(=S)NCCCC(=O)CCOCCOCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)c3ccc(=O)cc-3oc2c1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid?

The InChIKey is AYZLZNPCQSKLPQ-RWYGWLOXSA-N. The full InChI is InChI=1S/C51H53N9O10S/c1-30-6-17-39-42(26-30)70-43-27-38(63)15-18-40(43)44(39)31-7-13-34(14-8-31)57-51(71)53-21-2-4-37(62)20-23-69-25-24-68-22-3-5-36(61)16-19-41(49(66)67)58-47(64)32-9-11-33(12-10-32)54-28-35-29-55-46-45(56-35)48(65)60-50(52)59-46/h6-15,17-18,26-27,29,41,54H,2-5,16,19-25,28H2,1H3,(H,58,64)(H,66,67)(H2,53,57,71)(H3,52,55,59,60,65)/t41-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid has a molecular weight of 984.10 g/mol, XLogP of 6.17, 25 rotatable bonds, 7 hydrogen bond donors, and 15 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]-8-[2-[6-[[4-(3-methyl-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]-3-oxohexoxy]ethoxy]-5-oxooctanoic acid is sourced from PubChem (CID 158429562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).