(2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide

C34H36N4O5 — CID 44534760

IUPAC(2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1cc(CN2CCC(NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)ccc1O
InChIInChI=1S/C34H36N4O5/c1-42-32-21-25(12-17-31(32)39)22-38-19-18-27(23-38)35-33(40)30(20-24-8-4-2-5-9-24)37-34(41)36-26-13-15-29(16-14-26)43-28-10-6-3-7-11-28/h2-17,21,27,30,39H,18-20,22-23H2,1H3,(H,35,40)(H2,36,37,41)/t27?,30-/m0/s1
InChIKeyMJZMPGPUTMDZMW-MILIPEGGSA-N
MW580.69 g/mol
LogP5.32
Rot. Bonds11

About (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide

(2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 44534760) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID44534760
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Name(2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1cc(CN2CCC(NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)ccc1O
InChIInChI=1S/C34H36N4O5/c1-42-32-21-25(12-17-31(32)39)22-38-19-18-27(23-38)35-33(40)30(20-24-8-4-2-5-9-24)37-34(41)36-26-13-15-29(16-14-26)43-28-10-6-3-7-11-28/h2-17,21,27,30,39H,18-20,22-23H2,1H3,(H,35,40)(H2,36,37,41)/t27?,30-/m0/s1
InChIKeyMJZMPGPUTMDZMW-MILIPEGGSA-N
XLogP5.32
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide (CID 44534760) is (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide is COc1cc(CN2CCC(NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)ccc1O.
What is the InChIKey of (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is MJZMPGPUTMDZMW-MILIPEGGSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-42-32-21-25(12-17-31(32)39)22-38-19-18-27(23-38)35-33(40)30(20-24-8-4-2-5-9-24)37-34(41)36-26-13-15-29(16-14-26)43-28-10-6-3-7-11-28/h2-17,21,27,30,39H,18-20,22-23H2,1H3,(H,35,40)(H2,36,37,41)/t27?,30-/m0/s1.
What are the key properties of (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide?
(2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 580.69 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 44534760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).