(2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid

C37H49N11O12 — CID 66694054

About (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid (PubChem CID 66694054) has the molecular formula C37H49N11O12 and a molecular weight of 839.86 g/mol. Its IUPAC name is (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid
• PubChem CID: 66694054
• Molecular Formula: C37H49N11O12
• Molecular Weight: 839.86 g/mol
• Exact Mass: 839.36
• IUPAC Name: (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid
• SMILES: Nc1cc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCC(C(=O)O)N4CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C37H49N11O12/c38-28-17-26-33(35(56)45-28)43-24(19-42-26)18-41-23-3-1-22(2-4-23)34(55)44-25(36(57)58)5-7-29(49)39-9-10-40-30(50)8-6-27(37(59)60)48-15-13-46(20-31(51)52)11-12-47(14-16-48)21-32(53)54/h1-4,17,19,25,27,41H,5-16,18,20-21H2,(H,39,49)(H,40,50)(H,44,55)(H,51,52)(H,53,54)(H,57,58)(H,59,60)(H3,38,45,56)/t25-,27?/m0/s1
• InChIKey: OBOBQXRTEHJTGJ-PVCWFJFTSA-N
• XLogP: -1.97
• TPSA: 342.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.86
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid (CID 66694054) is (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid is Nc1cc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCC(C(=O)O)N4CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid?

The InChIKey is OBOBQXRTEHJTGJ-PVCWFJFTSA-N. The full InChI is InChI=1S/C37H49N11O12/c38-28-17-26-33(35(56)45-28)43-24(19-42-26)18-41-23-3-1-22(2-4-23)34(55)44-25(36(57)58)5-7-29(49)39-9-10-40-30(50)8-6-27(37(59)60)48-15-13-46(20-31(51)52)11-12-47(14-16-48)21-32(53)54/h1-4,17,19,25,27,41H,5-16,18,20-21H2,(H,39,49)(H,40,50)(H,44,55)(H,51,52)(H,53,54)(H,57,58)(H,59,60)(H3,38,45,56)/t25-,27?/m0/s1.

What are the key properties of (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid has a molecular weight of 839.86 g/mol, XLogP of -1.97, 21 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 66694054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).