(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide

C43H43N5O9 — CID 67312976

IUPAC(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@H](OC)CN5C(=O)[C@H](O)c5ccccc5)cc4)o3)cc2)N(C(=O)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C43H43N5O9/c1-55-32-21-34(47(24-32)42(53)37(49)27-9-5-3-6-10-27)39(51)45-30-17-13-26(14-18-30)36-23-44-41(57-36)29-15-19-31(20-16-29)46-40(52)35-22-33(56-2)25-48(35)43(54)38(50)28-11-7-4-8-12-28/h3-20,23,32-35,37-38,49-50H,21-22,24-25H2,1-2H3,(H,45,51)(H,46,52)/t32-,33-,34-,35-,37+,38+/m0/s1
InChIKeyTUIKDPBXAODREW-CQGMHNQXSA-N
MW773.84 g/mol
LogP4.58
Rot. Bonds12

About (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 67312976) has the molecular formula C43H43N5O9 and a molecular weight of 773.84 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID67312976
Molecular FormulaC43H43N5O9
Molecular Weight773.84 g/mol
Exact Mass773.31
IUPAC Name(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@H](OC)CN5C(=O)[C@H](O)c5ccccc5)cc4)o3)cc2)N(C(=O)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C43H43N5O9/c1-55-32-21-34(47(24-32)42(53)37(49)27-9-5-3-6-10-27)39(51)45-30-17-13-26(14-18-30)36-23-44-41(57-36)29-15-19-31(20-16-29)46-40(52)35-22-33(56-2)25-48(35)43(54)38(50)28-11-7-4-8-12-28/h3-20,23,32-35,37-38,49-50H,21-22,24-25H2,1-2H3,(H,45,51)(H,46,52)/t32-,33-,34-,35-,37+,38+/m0/s1
InChIKeyTUIKDPBXAODREW-CQGMHNQXSA-N
XLogP4.58
TPSA183.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.84
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide (CID 67312976) is (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@H](OC)CN5C(=O)[C@H](O)c5ccccc5)cc4)o3)cc2)N(C(=O)[C@H](O)c2ccccc2)C1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is TUIKDPBXAODREW-CQGMHNQXSA-N. The full InChI is InChI=1S/C43H43N5O9/c1-55-32-21-34(47(24-32)42(53)37(49)27-9-5-3-6-10-27)39(51)45-30-17-13-26(14-18-30)36-23-44-41(57-36)29-15-19-31(20-16-29)46-40(52)35-22-33(56-2)25-48(35)43(54)38(50)28-11-7-4-8-12-28/h3-20,23,32-35,37-38,49-50H,21-22,24-25H2,1-2H3,(H,45,51)(H,46,52)/t32-,33-,34-,35-,37+,38+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 773.84 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 67312976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).