[(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid

C46H79N8O10P — CID 163441571

About [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid

[(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid (PubChem CID 163441571) has the molecular formula C46H79N8O10P and a molecular weight of 935.16 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid
• PubChem CID: 163441571
• Molecular Formula: C46H79N8O10P
• Molecular Weight: 935.16 g/mol
• Exact Mass: 934.57
• IUPAC Name: [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC(=O)NCCCNC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@H]1N=C(N(C)C)N(C)CC1C
• InChI: InChI=1S/C46H79N8O10P/c1-14-30(2)40(53(11)43(58)39-31(3)28-52(10)44(50-39)51(8)9)35(62-12)27-38(56)54-25-18-22-34(54)41(63-13)32(4)42(57)49-37(26-33-20-16-15-17-21-33)65(60,61)29-36(55)47-23-19-24-48-45(59)64-46(5,6)7/h15-17,20-21,30-32,34-35,37,39-41H,14,18-19,22-29H2,1-13H3,(H,47,55)(H,48,59)(H,49,57)(H,60,61)/t30-,31?,32+,34-,35?,37+,39-,40-,41?/m0/s1
• InChIKey: AYZPJKDQBDHXMK-SYBMUSRJSA-N
• XLogP: 3.76
• TPSA: 211.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.16
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid?

The IUPAC name of [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid (CID 163441571) is [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid.

What is the SMILES notation for [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid?

The canonical SMILES for [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC(=O)NCCCNC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@H]1N=C(N(C)C)N(C)CC1C.

What is the InChIKey of [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid?

The InChIKey is AYZPJKDQBDHXMK-SYBMUSRJSA-N. The full InChI is InChI=1S/C46H79N8O10P/c1-14-30(2)40(53(11)43(58)39-31(3)28-52(10)44(50-39)51(8)9)35(62-12)27-38(56)54-25-18-22-34(54)41(63-13)32(4)42(57)49-37(26-33-20-16-15-17-21-33)65(60,61)29-36(55)47-23-19-24-48-45(59)64-46(5,6)7/h15-17,20-21,30-32,34-35,37,39-41H,14,18-19,22-29H2,1-13H3,(H,47,55)(H,48,59)(H,49,57)(H,60,61)/t30-,31?,32+,34-,35?,37+,39-,40-,41?/m0/s1.

What are the key properties of [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid?

[(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid has a molecular weight of 935.16 g/mol, XLogP of 3.76, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-3-[(2S)-1-[(4S,5S)-4-[[(4S)-2-(dimethylamino)-1,5-dimethyl-5,6-dihydro-4H-pyrimidine-4-carbonyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]phosphinic acid is sourced from PubChem (CID 163441571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).