N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide

C34H36N4O4 — CID 69317230

IUPACN-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide
SMILESNC[C@@H](O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C34H36N4O4/c35-21-28(39)22-36-33(41)30(20-23-13-14-24-7-1-2-10-27(24)19-23)37-32(40)17-18-38-31-12-6-4-9-26(31)16-15-25-8-3-5-11-29(25)34(38)42/h1-14,19,28,30,39H,15-18,20-22,35H2,(H,36,41)(H,37,40)/t28-,30?/m1/s1
InChIKeyBIAXXGLEPALRSO-KFMIKNBQSA-N
MW564.69 g/mol
LogP3.14
Rot. Bonds10

About N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide

N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide (PubChem CID 69317230) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide
PubChem CID69317230
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC NameN-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide
SMILESNC[C@@H](O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C34H36N4O4/c35-21-28(39)22-36-33(41)30(20-23-13-14-24-7-1-2-10-27(24)19-23)37-32(40)17-18-38-31-12-6-4-9-26(31)16-15-25-8-3-5-11-29(25)34(38)42/h1-14,19,28,30,39H,15-18,20-22,35H2,(H,36,41)(H,37,40)/t28-,30?/m1/s1
InChIKeyBIAXXGLEPALRSO-KFMIKNBQSA-N
XLogP3.14
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide?
The IUPAC name of N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide (CID 69317230) is N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide.
What is the SMILES notation for N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide?
The canonical SMILES for N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide is NC[C@@H](O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)c2ccccc2CCc2ccccc21.
What is the InChIKey of N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide?
The InChIKey is BIAXXGLEPALRSO-KFMIKNBQSA-N. The full InChI is InChI=1S/C34H36N4O4/c35-21-28(39)22-36-33(41)30(20-23-13-14-24-7-1-2-10-27(24)19-23)37-32(40)17-18-38-31-12-6-4-9-26(31)16-15-25-8-3-5-11-29(25)34(38)42/h1-14,19,28,30,39H,15-18,20-22,35H2,(H,36,41)(H,37,40)/t28-,30?/m1/s1.
What are the key properties of N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide?
N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide has a molecular weight of 564.69 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide is sourced from PubChem (CID 69317230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).