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

C30H38N4O7 — CID 23647838

IUPAC2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H38N4O7/c1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37/h4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39)/t22-,25+/m1/s1
InChIKeyJGPQRBSRWVHUHS-RDGATRHJSA-N
MW566.66 g/mol
LogP3.52
Rot. Bonds9

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

2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 23647838) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[1-[(2S,4R)-4-methoxy-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-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
PubChem CID23647838
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Name2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H38N4O7/c1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37/h4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39)/t22-,25+/m1/s1
InChIKeyJGPQRBSRWVHUHS-RDGATRHJSA-N
XLogP3.52
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,4R)-4-methoxy-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-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (CID 23647838) is 2-[1-[(2S,4R)-4-methoxy-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-methoxy-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-methoxy-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](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is JGPQRBSRWVHUHS-RDGATRHJSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37/h4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39)/t22-,25+/m1/s1.
What are the key properties of 2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 566.66 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 23647838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).