2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid

C35H41N5O7 — CID 23644721

IUPAC2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C35H41N5O7/c1-24-8-6-7-11-28(24)36-35(45)37-29-13-12-26(18-31(29)46-2)19-32(41)40-21-27(47-23-25-9-4-3-5-10-25)20-30(40)34(44)39-16-14-38(15-17-39)22-33(42)43/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t27-,30+/m1/s1
InChIKeyLLZUDHHMOBHXIA-OFSOJUDTSA-N
MW643.74 g/mol
LogP3.61
Rot. Bonds11

About 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid

2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23644721) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID23644721
Molecular FormulaC35H41N5O7
Molecular Weight643.74 g/mol
Exact Mass643.30
IUPAC Name2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C35H41N5O7/c1-24-8-6-7-11-28(24)36-35(45)37-29-13-12-26(18-31(29)46-2)19-32(41)40-21-27(47-23-25-9-4-3-5-10-25)20-30(40)34(44)39-16-14-38(15-17-39)22-33(42)43/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t27-,30+/m1/s1
InChIKeyLLZUDHHMOBHXIA-OFSOJUDTSA-N
XLogP3.61
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.74
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 23644721) is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is LLZUDHHMOBHXIA-OFSOJUDTSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-24-8-6-7-11-28(24)36-35(45)37-29-13-12-26(18-31(29)46-2)19-32(41)40-21-27(47-23-25-9-4-3-5-10-25)20-30(40)34(44)39-16-14-38(15-17-39)22-33(42)43/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t27-,30+/m1/s1.
What are the key properties of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 643.74 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23644721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).