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

C36H42N4O7 — CID 23647839

IUPAC2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C36H42N4O7/c1-24-8-6-7-11-29(24)37-36(45)38-30-13-12-27(18-32(30)46-2)19-33(41)40-22-28(47-23-26-9-4-3-5-10-26)21-31(40)35(44)39-16-14-25(15-17-39)20-34(42)43/h3-13,18,25,28,31H,14-17,19-23H2,1-2H3,(H,42,43)(H2,37,38,45)/t28-,31+/m1/s1
InChIKeyDFWBTNPUBNJPPC-MVSFAKPFSA-N
MW642.75 g/mol
LogP5.09
Rot. Bonds11

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

2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 23647839) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
PubChem CID23647839
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Name2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C36H42N4O7/c1-24-8-6-7-11-29(24)37-36(45)38-30-13-12-27(18-32(30)46-2)19-33(41)40-22-28(47-23-26-9-4-3-5-10-26)21-31(40)35(44)39-16-14-25(15-17-39)20-34(42)43/h3-13,18,25,28,31H,14-17,19-23H2,1-2H3,(H,42,43)(H2,37,38,45)/t28-,31+/m1/s1
InChIKeyDFWBTNPUBNJPPC-MVSFAKPFSA-N
XLogP5.09
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 10097891
CID 10097891
CID 16126658
CID 16126658
CID 23647524
CID 23647524
CID 23647669
CID 23647669
CID 23647846
CID 23647846
CID 86277844
CID 86277844
CID 23647661
CID 23647661
CID 23647664
CID 23647664
CID 23647666
CID 23647666
CID 23647667
CID 23647667
CID 23647668
CID 23647668
CID 23647824
CID 23647824

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (CID 23647839) is 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is COc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is DFWBTNPUBNJPPC-MVSFAKPFSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-24-8-6-7-11-29(24)37-36(45)38-30-13-12-27(18-32(30)46-2)19-33(41)40-22-28(47-23-26-9-4-3-5-10-26)21-31(40)35(44)39-16-14-25(15-17-39)20-34(42)43/h3-13,18,25,28,31H,14-17,19-23H2,1-2H3,(H,42,43)(H2,37,38,45)/t28-,31+/m1/s1.
What are the key properties of 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 642.75 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 23647839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).