[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

C37H51N9O8 — CID 67543773

About [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 67543773) has the molecular formula C37H51N9O8 and a molecular weight of 749.87 g/mol. Its IUPAC name is [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 67543773
• Molecular Formula: C37H51N9O8
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.39
• IUPAC Name: [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: COC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(C2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](COC)N(C)C(=O)O)[nH]4)cc3)CC2)[nH]1
• InChI: InChI=1S/C37H51N9O8/c1-43(37(50)51)31(22-53-3)35(48)46-16-6-8-30(46)33-38-19-26(40-33)23-9-11-25(12-10-23)44-17-13-24(14-18-44)27-20-39-32(41-27)29-7-5-15-45(29)34(47)28(21-52-2)42-36(49)54-4/h9-12,19-20,24,28-31H,5-8,13-18,21-22H2,1-4H3,(H,38,40)(H,39,41)(H,42,49)(H,50,51)/t28-,29-,30-,31-/m0/s1
• InChIKey: KEMAALIONPTJLC-ORYMTKCHSA-N
• XLogP: 3.51
• TPSA: 198.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (CID 67543773) is [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is COC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(C2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](COC)N(C)C(=O)O)[nH]4)cc3)CC2)[nH]1.

What is the InChIKey of [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is KEMAALIONPTJLC-ORYMTKCHSA-N. The full InChI is InChI=1S/C37H51N9O8/c1-43(37(50)51)31(22-53-3)35(48)46-16-6-8-30(46)33-38-19-26(40-33)23-9-11-25(12-10-23)44-17-13-24(14-18-44)27-20-39-32(41-27)29-7-5-15-45(29)34(47)28(21-52-2)42-36(49)54-4/h9-12,19-20,24,28-31H,5-8,13-18,21-22H2,1-4H3,(H,38,40)(H,39,41)(H,42,49)(H,50,51)/t28-,29-,30-,31-/m0/s1.

What are the key properties of [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 749.87 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67543773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).