(2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide

C30H34ClN3O4S — CID 155295012

IUPAC(2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)[C@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C30H34ClN3O4S/c1-3-17-33-39(36,37)27-13-10-23(11-14-27)16-18-34(30(35)28(32)20-24-8-6-5-7-9-24)22-25-21-26(31)12-15-29(25)38-19-4-2/h1,5-15,21,28,33H,4,16-20,22,32H2,2H3/t28-/m1/s1
InChIKeySAXWYYNYTHKIAS-MUUNZHRXSA-N
MW568.14 g/mol
LogP4.18
Rot. Bonds14

About (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide

(2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide (PubChem CID 155295012) has the molecular formula C30H34ClN3O4S and a molecular weight of 568.14 g/mol. Its IUPAC name is (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide
PubChem CID155295012
Molecular FormulaC30H34ClN3O4S
Molecular Weight568.14 g/mol
Exact Mass567.20
IUPAC Name(2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)[C@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C30H34ClN3O4S/c1-3-17-33-39(36,37)27-13-10-23(11-14-27)16-18-34(30(35)28(32)20-24-8-6-5-7-9-24)22-25-21-26(31)12-15-29(25)38-19-4-2/h1,5-15,21,28,33H,4,16-20,22,32H2,2H3/t28-/m1/s1
InChIKeySAXWYYNYTHKIAS-MUUNZHRXSA-N
XLogP4.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.14
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide (CID 155295012) is (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)[C@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide?
The InChIKey is SAXWYYNYTHKIAS-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34ClN3O4S/c1-3-17-33-39(36,37)27-13-10-23(11-14-27)16-18-34(30(35)28(32)20-24-8-6-5-7-9-24)22-25-21-26(31)12-15-29(25)38-19-4-2/h1,5-15,21,28,33H,4,16-20,22,32H2,2H3/t28-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide?
(2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide has a molecular weight of 568.14 g/mol, XLogP of 4.18, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-3-phenyl-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 155295012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).