(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid

C48H57N17O9 — CID 167022892

About (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid (PubChem CID 167022892) has the molecular formula C48H57N17O9 and a molecular weight of 1016.09 g/mol. Its IUPAC name is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
• PubChem CID: 167022892
• Molecular Formula: C48H57N17O9
• Molecular Weight: 1016.09 g/mol
• Exact Mass: 1015.45
• IUPAC Name: (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc3c(c2)CCCN3Cc2cnc3nc(N)nc(N)c3n2)C(=O)O)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C48H57N17O9/c1-25(2)38(57-35(66)11-5-4-6-20-65-36(67)16-17-37(65)68)46(72)53-26(3)43(69)55-29-13-14-31(32(22-29)41-60-62-63-61-41)45(71)51-18-7-10-33(47(73)74)56-44(70)28-12-15-34-27(21-28)9-8-19-64(34)24-30-23-52-42-39(54-30)40(49)58-48(50)59-42/h12-17,21-23,25-26,33,38H,4-11,18-20,24H2,1-3H3,(H,51,71)(H,53,72)(H,55,69)(H,56,70)(H,57,66)(H,73,74)(H,60,61,62,63)(H4,49,50,52,58,59)/t26-,33-,38-/m0/s1
• InChIKey: QUYCKQDPRFVJNT-SVYNEAKNSA-N
• XLogP: 1.18
• TPSA: 381.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.09
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid (CID 167022892) is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc3c(c2)CCCN3Cc2cnc3nc(N)nc(N)c3n2)C(=O)O)c(-c2nn[nH]n2)c1.

What is the InChIKey of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

The InChIKey is QUYCKQDPRFVJNT-SVYNEAKNSA-N. The full InChI is InChI=1S/C48H57N17O9/c1-25(2)38(57-35(66)11-5-4-6-20-65-36(67)16-17-37(65)68)46(72)53-26(3)43(69)55-29-13-14-31(32(22-29)41-60-62-63-61-41)45(71)51-18-7-10-33(47(73)74)56-44(70)28-12-15-34-27(21-28)9-8-19-64(34)24-30-23-52-42-39(54-30)40(49)58-48(50)59-42/h12-17,21-23,25-26,33,38H,4-11,18-20,24H2,1-3H3,(H,51,71)(H,53,72)(H,55,69)(H,56,70)(H,57,66)(H,73,74)(H,60,61,62,63)(H4,49,50,52,58,59)/t26-,33-,38-/m0/s1.

What are the key properties of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid has a molecular weight of 1016.09 g/mol, XLogP of 1.18, 23 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 167022892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).