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

C29H36N4O7 — CID 23647841

IUPAC2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H36N4O7/c1-18-5-3-4-6-22(18)30-29(39)31-23-8-7-20(13-25(23)40-2)14-26(35)33-17-21(34)16-24(33)28(38)32-11-9-19(10-12-32)15-27(36)37/h3-8,13,19,21,24,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t21-,24+/m1/s1
InChIKeyDSKPFJLDWAALCT-QPPBQGQZSA-N
MW552.63 g/mol
LogP2.87
Rot. Bonds8

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

2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 23647841) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
PubChem CID23647841
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Name2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H36N4O7/c1-18-5-3-4-6-22(18)30-29(39)31-23-8-7-20(13-25(23)40-2)14-26(35)33-17-21(34)16-24(33)28(38)32-11-9-19(10-12-32)15-27(36)37/h3-8,13,19,21,24,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t21-,24+/m1/s1
InChIKeyDSKPFJLDWAALCT-QPPBQGQZSA-N
XLogP2.87
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (CID 23647841) is 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is DSKPFJLDWAALCT-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-18-5-3-4-6-22(18)30-29(39)31-23-8-7-20(13-25(23)40-2)14-26(35)33-17-21(34)16-24(33)28(38)32-11-9-19(10-12-32)15-27(36)37/h3-8,13,19,21,24,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t21-,24+/m1/s1.
What are the key properties of 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 552.63 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,4R)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 23647841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).