butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid

C34H43N6O9P — CID 88541597

About butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid

butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid (PubChem CID 88541597) has the molecular formula C34H43N6O9P and a molecular weight of 710.73 g/mol. Its IUPAC name is butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid.

Molecular Properties

• Compound Name: butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid
• PubChem CID: 88541597
• Molecular Formula: C34H43N6O9P
• Molecular Weight: 710.73 g/mol
• Exact Mass: 710.28
• IUPAC Name: butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid
• SMILES: CCCCOP(=O)(O)c1ccc(C[C@H](NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)C(=O)N2CCN(OC(=O)O)CC2)cc1
• InChI: InChI=1S/C34H43N6O9P/c1-3-4-20-48-50(45,46)27-12-10-24(11-13-27)21-29(33(42)38-16-18-40(19-17-38)49-34(43)44)36-32(41)28-22-30(39-15-14-26(23-39)47-2)37-31(35-28)25-8-6-5-7-9-25/h5-13,22,26,29H,3-4,14-21,23H2,1-2H3,(H,36,41)(H,43,44)(H,45,46)/t26-,29-/m0/s1
• InChIKey: HDKAGDMAPMQDOU-WNJJXGMVSA-N
• XLogP: 3.09
• TPSA: 183.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.73
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid?

The IUPAC name of butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid (CID 88541597) is butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid.

What is the SMILES notation for butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid?

The canonical SMILES for butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid is CCCCOP(=O)(O)c1ccc(C[C@H](NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)C(=O)N2CCN(OC(=O)O)CC2)cc1.

What is the InChIKey of butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid?

The InChIKey is HDKAGDMAPMQDOU-WNJJXGMVSA-N. The full InChI is InChI=1S/C34H43N6O9P/c1-3-4-20-48-50(45,46)27-12-10-24(11-13-27)21-29(33(42)38-16-18-40(19-17-38)49-34(43)44)36-32(41)28-22-30(39-15-14-26(23-39)47-2)37-31(35-28)25-8-6-5-7-9-25/h5-13,22,26,29H,3-4,14-21,23H2,1-2H3,(H,36,41)(H,43,44)(H,45,46)/t26-,29-/m0/s1.

What are the key properties of butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid?

butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid has a molecular weight of 710.73 g/mol, XLogP of 3.09, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butoxy-[4-[(2S)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phenyl]phosphinic acid is sourced from PubChem (CID 88541597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).