[(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium

C29H51N6O12+ — CID 159636104

About [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium

[(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium (PubChem CID 159636104) has the molecular formula C29H51N6O12+ and a molecular weight of 675.76 g/mol. Its IUPAC name is [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium.

Molecular Properties

• Compound Name: [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium
• PubChem CID: 159636104
• Molecular Formula: C29H51N6O12+
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.36
• IUPAC Name: [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium
• SMILES: CNCCOCCOCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC)[N+](=O)N1CCCC1C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C29H50N6O12/c1-30-13-15-46-16-17-47-19-21(36)18-20(27(39)40)8-10-26(38)33-22(28(41)42)9-11-25(37)32-12-4-3-7-24(31-2)35(45)34-14-5-6-23(34)29(43)44/h20,22-24,30-31H,3-19H2,1-2H3,(H4-,32,33,37,38,39,40,41,42,43,44)/p+1/t20-,22+,23?,24-/m1/s1
• InChIKey: ZEVVAAPRMNVXPY-LZJDEXAUSA-O
• XLogP: -0.90
• TPSA: 253.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium?

The IUPAC name of [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium (CID 159636104) is [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium.

What is the SMILES notation for [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium?

The canonical SMILES for [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium is CNCCOCCOCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC)[N+](=O)N1CCCC1C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium?

The InChIKey is ZEVVAAPRMNVXPY-LZJDEXAUSA-O. The full InChI is InChI=1S/C29H50N6O12/c1-30-13-15-46-16-17-47-19-21(36)18-20(27(39)40)8-10-26(38)33-22(28(41)42)9-11-25(37)32-12-4-3-7-24(31-2)35(45)34-14-5-6-23(34)29(43)44/h20,22-24,30-31H,3-19H2,1-2H3,(H4-,32,33,37,38,39,40,41,42,43,44)/p+1/t20-,22+,23?,24-/m1/s1.

What are the key properties of [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium?

[(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium has a molecular weight of 675.76 g/mol, XLogP of -0.90, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium is sourced from PubChem (CID 159636104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).