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

C34H39N5O7 — CID 23647844

IUPAC2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C34H39N5O7/c1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42/h3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44)/t26-,29-/m0/s1
InChIKeyFQZFXECFUKRRQS-WNJJXGMVSA-N
MW629.71 g/mol
LogP3.47
Rot. Bonds10

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

2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23647844) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-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-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID23647844
Molecular FormulaC34H39N5O7
Molecular Weight629.71 g/mol
Exact Mass629.28
IUPAC Name2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C34H39N5O7/c1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42/h3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44)/t26-,29-/m0/s1
InChIKeyFQZFXECFUKRRQS-WNJJXGMVSA-N
XLogP3.47
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 53.47
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-phenoxypyrrolidine-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-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 23647844) is 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-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-phenoxypyrrolidine-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-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2C[C@@H](Oc3ccccc3)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-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is FQZFXECFUKRRQS-WNJJXGMVSA-N. The full InChI is InChI=1S/C34H39N5O7/c1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42/h3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44)/t26-,29-/m0/s1.
What are the key properties of 2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 629.71 g/mol, XLogP of 3.47, 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-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23647844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).