(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide

C32H50N4O5 — CID 173283191

IUPAC(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide
SMILESCC(C)CNNC(=O)[C@@](CC(C)C)(C(=O)CN1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C32H50N4O5/c1-24(2)21-32(31(39)34-33-22-25(3)4,28(37)23-36-18-9-10-19-36)27(16-12-15-26-13-6-5-7-14-26)30(38)35-41-29-17-8-11-20-40-29/h5-7,12-15,24-25,27,29,33H,8-11,16-23H2,1-4H3,(H,34,39)(H,35,38)/t27-,29?,32-/m1/s1
InChIKeyABIPBVXMEMOIAM-VPQXSCEVSA-N
MW570.78 g/mol
LogP4.25
Rot. Bonds16

About (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide

(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide (PubChem CID 173283191) has the molecular formula C32H50N4O5 and a molecular weight of 570.78 g/mol. Its IUPAC name is (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide
PubChem CID173283191
Molecular FormulaC32H50N4O5
Molecular Weight570.78 g/mol
Exact Mass570.38
IUPAC Name(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide
SMILESCC(C)CNNC(=O)[C@@](CC(C)C)(C(=O)CN1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C32H50N4O5/c1-24(2)21-32(31(39)34-33-22-25(3)4,28(37)23-36-18-9-10-19-36)27(16-12-15-26-13-6-5-7-14-26)30(38)35-41-29-17-8-11-20-40-29/h5-7,12-15,24-25,27,29,33H,8-11,16-23H2,1-4H3,(H,34,39)(H,35,38)/t27-,29?,32-/m1/s1
InChIKeyABIPBVXMEMOIAM-VPQXSCEVSA-N
XLogP4.25
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide?
The IUPAC name of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide (CID 173283191) is (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide.
What is the SMILES notation for (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide?
The canonical SMILES for (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide is CC(C)CNNC(=O)[C@@](CC(C)C)(C(=O)CN1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1.
What is the InChIKey of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide?
The InChIKey is ABIPBVXMEMOIAM-VPQXSCEVSA-N. The full InChI is InChI=1S/C32H50N4O5/c1-24(2)21-32(31(39)34-33-22-25(3)4,28(37)23-36-18-9-10-19-36)27(16-12-15-26-13-6-5-7-14-26)30(38)35-41-29-17-8-11-20-40-29/h5-7,12-15,24-25,27,29,33H,8-11,16-23H2,1-4H3,(H,34,39)(H,35,38)/t27-,29?,32-/m1/s1.
What are the key properties of (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide?
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide has a molecular weight of 570.78 g/mol, XLogP of 4.25, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-(2-pyrrolidin-1-ylacetyl)hexanamide is sourced from PubChem (CID 173283191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).