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

C50H48N6O4S2 — CID 53246187

IUPACN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)cs1)c1ccccc1)C1CC1
InChIInChI=1S/C50H48N6O4S2/c57-45(37-23-24-37)53-43(35-9-3-1-4-10-35)49(59)55-27-7-13-40(55)47-51-29-42(62-47)34-21-17-32(18-22-34)31-15-19-33(20-16-31)39-30-61-48(52-39)41-14-8-28-56(41)50(60)44(36-11-5-2-6-12-36)54-46(58)38-25-26-38/h1-6,9-12,15-22,29-30,37-38,40-41,43-44H,7-8,13-14,23-28H2,(H,53,57)(H,54,58)/t40-,41-,43+,44+/m0/s1
InChIKeyCGVCQFXITJJSHF-STDQWCJXSA-N
MW861.11 g/mol
LogP9.46
Rot. Bonds13

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

N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 53246187) has the molecular formula C50H48N6O4S2 and a molecular weight of 861.11 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
PubChem CID53246187
Molecular FormulaC50H48N6O4S2
Molecular Weight861.11 g/mol
Exact Mass860.32
IUPAC NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)cs1)c1ccccc1)C1CC1
InChIInChI=1S/C50H48N6O4S2/c57-45(37-23-24-37)53-43(35-9-3-1-4-10-35)49(59)55-27-7-13-40(55)47-51-29-42(62-47)34-21-17-32(18-22-34)31-15-19-33(20-16-31)39-30-61-48(52-39)41-14-8-28-56(41)50(60)44(36-11-5-2-6-12-36)54-46(58)38-25-26-38/h1-6,9-12,15-22,29-30,37-38,40-41,43-44H,7-8,13-14,23-28H2,(H,53,57)(H,54,58)/t40-,41-,43+,44+/m0/s1
InChIKeyCGVCQFXITJJSHF-STDQWCJXSA-N
XLogP9.46
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.11
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide 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-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (CID 53246187) is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)s4)cc3)cc2)cs1)c1ccccc1)C1CC1.
What is the InChIKey of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The InChIKey is CGVCQFXITJJSHF-STDQWCJXSA-N. The full InChI is InChI=1S/C50H48N6O4S2/c57-45(37-23-24-37)53-43(35-9-3-1-4-10-35)49(59)55-27-7-13-40(55)47-51-29-42(62-47)34-21-17-32(18-22-34)31-15-19-33(20-16-31)39-30-61-48(52-39)41-14-8-28-56(41)50(60)44(36-11-5-2-6-12-36)54-46(58)38-25-26-38/h1-6,9-12,15-22,29-30,37-38,40-41,43-44H,7-8,13-14,23-28H2,(H,53,57)(H,54,58)/t40-,41-,43+,44+/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 861.11 g/mol, XLogP of 9.46, 13 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-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 53246187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).