N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide

C50H52N6O4S2 — CID 53246307

IUPACN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
SMILESCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C50H52N6O4S2/c1-3-13-43(57)53-45(37-15-7-5-8-16-37)49(59)55-29-11-19-39(55)47-51-31-41(61-47)35-25-21-33(22-26-35)34-23-27-36(28-24-34)42-32-52-48(62-42)40-20-12-30-56(40)50(60)46(54-44(58)14-4-2)38-17-9-6-10-18-38/h5-10,15-18,21-28,31-32,39-40,45-46H,3-4,11-14,19-20,29-30H2,1-2H3,(H,53,57)(H,54,58)/t39-,40-,45+,46+/m0/s1
InChIKeyRGBUXGVFCASFTA-FDVQSTIFSA-N
MW865.14 g/mol
LogP10.24
Rot. Bonds15

About N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide

N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide (PubChem CID 53246307) has the molecular formula C50H52N6O4S2 and a molecular weight of 865.14 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide.

Molecular Properties

Compound NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
PubChem CID53246307
Molecular FormulaC50H52N6O4S2
Molecular Weight865.14 g/mol
Exact Mass864.35
IUPAC NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
SMILESCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C50H52N6O4S2/c1-3-13-43(57)53-45(37-15-7-5-8-16-37)49(59)55-29-11-19-39(55)47-51-31-41(61-47)35-25-21-33(22-26-35)34-23-27-36(28-24-34)42-32-52-48(62-42)40-20-12-30-56(40)50(60)46(54-44(58)14-4-2)38-17-9-6-10-18-38/h5-10,15-18,21-28,31-32,39-40,45-46H,3-4,11-14,19-20,29-30H2,1-2H3,(H,53,57)(H,54,58)/t39-,40-,45+,46+/m0/s1
InChIKeyRGBUXGVFCASFTA-FDVQSTIFSA-N
XLogP10.24
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.14
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?
The IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide (CID 53246307) is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide.
What is the SMILES notation for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?
The canonical SMILES for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide is CCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?
The InChIKey is RGBUXGVFCASFTA-FDVQSTIFSA-N. The full InChI is InChI=1S/C50H52N6O4S2/c1-3-13-43(57)53-45(37-15-7-5-8-16-37)49(59)55-29-11-19-39(55)47-51-31-41(61-47)35-25-21-33(22-26-35)34-23-27-36(28-24-34)42-32-52-48(62-42)40-20-12-30-56(40)50(60)46(54-44(58)14-4-2)38-17-9-6-10-18-38/h5-10,15-18,21-28,31-32,39-40,45-46H,3-4,11-14,19-20,29-30H2,1-2H3,(H,53,57)(H,54,58)/t39-,40-,45+,46+/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide has a molecular weight of 865.14 g/mol, XLogP of 10.24, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide is sourced from PubChem (CID 53246307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).