(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide

C32H38N4O5 — CID 123132928

IUPAC(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C32H38N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-6,9-15,27-28H,7-8,16-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
InChIKeyZDMOOGOWOLJYSG-NSOVKSMOSA-N
MW558.68 g/mol
LogP2.72
Rot. Bonds13

About (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide

(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide (PubChem CID 123132928) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide
PubChem CID123132928
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C32H38N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-6,9-15,27-28H,7-8,16-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
InChIKeyZDMOOGOWOLJYSG-NSOVKSMOSA-N
XLogP2.72
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide (CID 123132928) is (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide is COC[C@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
The InChIKey is ZDMOOGOWOLJYSG-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-6,9-15,27-28H,7-8,16-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide has a molecular weight of 558.68 g/mol, XLogP of 2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 123132928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).