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

C38H41N5O7 — CID 23644722

IUPAC2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C38H41N5O7/c1-25-7-3-6-10-31(25)39-38(48)40-32-14-11-26(19-34(32)49-2)20-35(44)43-23-30(50-29-13-12-27-8-4-5-9-28(27)21-29)22-33(43)37(47)42-17-15-41(16-18-42)24-36(45)46/h3-14,19,21,30,33H,15-18,20,22-24H2,1-2H3,(H,45,46)(H2,39,40,48)/t30-,33-/m0/s1
InChIKeyJDXZTSHMCPUKLH-DITALETJSA-N
MW679.77 g/mol
LogP4.62
Rot. Bonds10

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

2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23644722) has the molecular formula C38H41N5O7 and a molecular weight of 679.77 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID23644722
Molecular FormulaC38H41N5O7
Molecular Weight679.77 g/mol
Exact Mass679.30
IUPAC Name2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C38H41N5O7/c1-25-7-3-6-10-31(25)39-38(48)40-32-14-11-26(19-34(32)49-2)20-35(44)43-23-30(50-29-13-12-27-8-4-5-9-28(27)21-29)22-33(43)37(47)42-17-15-41(16-18-42)24-36(45)46/h3-14,19,21,30,33H,15-18,20,22-24H2,1-2H3,(H,45,46)(H2,39,40,48)/t30-,33-/m0/s1
InChIKeyJDXZTSHMCPUKLH-DITALETJSA-N
XLogP4.62
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.77
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 23644722) is 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is JDXZTSHMCPUKLH-DITALETJSA-N. The full InChI is InChI=1S/C38H41N5O7/c1-25-7-3-6-10-31(25)39-38(48)40-32-14-11-26(19-34(32)49-2)20-35(44)43-23-30(50-29-13-12-27-8-4-5-9-28(27)21-29)22-33(43)37(47)42-17-15-41(16-18-42)24-36(45)46/h3-14,19,21,30,33H,15-18,20,22-24H2,1-2H3,(H,45,46)(H2,39,40,48)/t30-,33-/m0/s1.
What are the key properties of 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 679.77 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23644722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).