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

C28H35N5O7 — CID 23647845

IUPAC2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC[C@H](O)[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H35N5O7/c1-18-5-3-4-6-20(18)29-28(39)30-21-8-7-19(15-23(21)40-2)16-24(35)33-10-9-22(34)26(33)27(38)32-13-11-31(12-14-32)17-25(36)37/h3-8,15,22,26,34H,9-14,16-17H2,1-2H3,(H,36,37)(H2,29,30,39)/t22-,26-/m0/s1
InChIKeyREHBBMUFAUNXJM-NVQXNPDNSA-N
MW553.62 g/mol
LogP1.38
Rot. Bonds8

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

2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23647845) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID23647845
Molecular FormulaC28H35N5O7
Molecular Weight553.62 g/mol
Exact Mass553.25
IUPAC Name2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC[C@H](O)[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H35N5O7/c1-18-5-3-4-6-20(18)29-28(39)30-21-8-7-19(15-23(21)40-2)16-24(35)33-10-9-22(34)26(33)27(38)32-13-11-31(12-14-32)17-25(36)37/h3-8,15,22,26,34H,9-14,16-17H2,1-2H3,(H,36,37)(H2,29,30,39)/t22-,26-/m0/s1
InChIKeyREHBBMUFAUNXJM-NVQXNPDNSA-N
XLogP1.38
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 23647845) is 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2CC[C@H](O)[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is REHBBMUFAUNXJM-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-18-5-3-4-6-20(18)29-28(39)30-21-8-7-19(15-23(21)40-2)16-24(35)33-10-9-22(34)26(33)27(38)32-13-11-31(12-14-32)17-25(36)37/h3-8,15,22,26,34H,9-14,16-17H2,1-2H3,(H,36,37)(H2,29,30,39)/t22-,26-/m0/s1.
What are the key properties of 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 553.62 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,3S)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23647845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).