[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid

C41H45N9O7 — CID 66832908

IUPAC[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C6CC6)N(C)C(=O)O)[nH]5)cc4)nc3c2)[nH]1)C1CC1
InChIInChI=1S/C41H45N9O7/c1-48(41(54)55)34(24-11-12-24)39(52)50-18-4-6-31(50)36-42-20-28(44-36)22-7-13-25(14-8-22)37-46-27-19-26(15-16-32(27)57-37)29-21-43-35(45-29)30-5-3-17-49(30)38(51)33(23-9-10-23)47-40(53)56-2/h7-8,13-16,19-21,23-24,30-31,33-34H,3-6,9-12,17-18H2,1-2H3,(H,42,44)(H,43,45)(H,47,53)(H,54,55)/t30-,31-,33+,34+/m0/s1
InChIKeyULXRKIGCGBKBCE-VLRMEJBNSA-N
MW775.87 g/mol
LogP6.12
Rot. Bonds11

About [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid

[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid (PubChem CID 66832908) has the molecular formula C41H45N9O7 and a molecular weight of 775.87 g/mol. Its IUPAC name is [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid
PubChem CID66832908
Molecular FormulaC41H45N9O7
Molecular Weight775.87 g/mol
Exact Mass775.34
IUPAC Name[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C6CC6)N(C)C(=O)O)[nH]5)cc4)nc3c2)[nH]1)C1CC1
InChIInChI=1S/C41H45N9O7/c1-48(41(54)55)34(24-11-12-24)39(52)50-18-4-6-31(50)36-42-20-28(44-36)22-7-13-25(14-8-22)37-46-27-19-26(15-16-32(27)57-37)29-21-43-35(45-29)30-5-3-17-49(30)38(51)33(23-9-10-23)47-40(53)56-2/h7-8,13-16,19-21,23-24,30-31,33-34H,3-6,9-12,17-18H2,1-2H3,(H,42,44)(H,43,45)(H,47,53)(H,54,55)/t30-,31-,33+,34+/m0/s1
InChIKeyULXRKIGCGBKBCE-VLRMEJBNSA-N
XLogP6.12
TPSA202.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.87
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid (CID 66832908) is [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C6CC6)N(C)C(=O)O)[nH]5)cc4)nc3c2)[nH]1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is ULXRKIGCGBKBCE-VLRMEJBNSA-N. The full InChI is InChI=1S/C41H45N9O7/c1-48(41(54)55)34(24-11-12-24)39(52)50-18-4-6-31(50)36-42-20-28(44-36)22-7-13-25(14-8-22)37-46-27-19-26(15-16-32(27)57-37)29-21-43-35(45-29)30-5-3-17-49(30)38(51)33(23-9-10-23)47-40(53)56-2/h7-8,13-16,19-21,23-24,30-31,33-34H,3-6,9-12,17-18H2,1-2H3,(H,42,44)(H,43,45)(H,47,53)(H,54,55)/t30-,31-,33+,34+/m0/s1.
What are the key properties of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid?
[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 775.87 g/mol, XLogP of 6.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 66832908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).