2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

About 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 66858217) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name	2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID	66858217
Molecular Formula	C37H46N6O5
Molecular Weight	654.81 g/mol
Exact Mass	654.35
IUPAC Name	2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILES	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCNC(=O)NCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)C1
InChI	InChI=1S/C37H46N6O5/c38-35(47)37(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-18-22-43(25-28)23-21-41-36(48)40-20-9-3-8-19-39-24-32(45)29-14-16-31(44)34-30(29)15-17-33(46)42-34/h1-2,4-7,10-17,28,32,39,44-45H,3,8-9,18-25H2,(H2,38,47)(H,42,46)(H2,40,41,48)/t28-,32-/m1/s1
InChIKey	QGCVQDBLZBTQHX-AKGWNBJDSA-N
XLogP	3.12
TPSA	172.81 Å²
H-Bond Donors	7
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 66858217) is 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCNC(=O)NCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)C1.

What is the InChIKey of 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is QGCVQDBLZBTQHX-AKGWNBJDSA-N. The full InChI is InChI=1S/C37H46N6O5/c38-35(47)37(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-18-22-43(25-28)23-21-41-36(48)40-20-9-3-8-19-39-24-32(45)29-14-16-31(44)34-30(29)15-17-33(46)42-34/h1-2,4-7,10-17,28,32,39,44-45H,3,8-9,18-25H2,(H2,38,47)(H,42,46)(H2,40,41,48)/t28-,32-/m1/s1.

What are the key properties of 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 654.81 g/mol, XLogP of 3.12, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 66858217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).