(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C34H48N6O5S — CID 162504441

IUPAC(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCN)c2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C34H48N6O5S/c1-21(2)31(29-16-22(3)39-45-29)34(44)40-19-26(41)17-28(40)33(43)38-27(18-30(42)36-15-9-7-5-6-8-14-35)24-10-12-25(13-11-24)32-23(4)37-20-46-32/h10-13,16,20-21,26-28,31,41H,5-9,14-15,17-19,35H2,1-4H3,(H,36,42)(H,38,43)/t26-,27+,28+,31-/m1/s1
InChIKeyWTAUXRLWYFVZNP-WCUAIIBCSA-N
MW652.86 g/mol
LogP4.39
Rot. Bonds16

About (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 162504441) has the molecular formula C34H48N6O5S and a molecular weight of 652.86 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID162504441
Molecular FormulaC34H48N6O5S
Molecular Weight652.86 g/mol
Exact Mass652.34
IUPAC Name(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCN)c2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C34H48N6O5S/c1-21(2)31(29-16-22(3)39-45-29)34(44)40-19-26(41)17-28(40)33(43)38-27(18-30(42)36-15-9-7-5-6-8-14-35)24-10-12-25(13-11-24)32-23(4)37-20-46-32/h10-13,16,20-21,26-28,31,41H,5-9,14-15,17-19,35H2,1-4H3,(H,36,42)(H,38,43)/t26-,27+,28+,31-/m1/s1
InChIKeyWTAUXRLWYFVZNP-WCUAIIBCSA-N
XLogP4.39
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.86
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 162504441) is (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCN)c2ccc(-c3scnc3C)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WTAUXRLWYFVZNP-WCUAIIBCSA-N. The full InChI is InChI=1S/C34H48N6O5S/c1-21(2)31(29-16-22(3)39-45-29)34(44)40-19-26(41)17-28(40)33(43)38-27(18-30(42)36-15-9-7-5-6-8-14-35)24-10-12-25(13-11-24)32-23(4)37-20-46-32/h10-13,16,20-21,26-28,31,41H,5-9,14-15,17-19,35H2,1-4H3,(H,36,42)(H,38,43)/t26-,27+,28+,31-/m1/s1.
What are the key properties of (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 652.86 g/mol, XLogP of 4.39, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162504441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).