1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C68H78N8O6S2 — CID 58038965

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(-c5ccccc5)s4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(C)(C)C
InChIInChI=1S/C68H78N8O6S2/c1-11-41(2)60(78)74-59(68(7,8)9)66(82)76-40-50(37-53(76)64-73-56(44-26-18-13-19-27-44)58(84-64)46-30-22-15-23-31-46)71-62(80)48-34-32-47(33-35-48)61(79)70-49-36-52(75(39-49)65(81)51(67(4,5)6)38-54(77)42(3)69-10)63-72-55(43-24-16-12-17-25-43)57(83-63)45-28-20-14-21-29-45/h12-35,41-42,49-53,59,69H,11,36-40H2,1-10H3,(H,70,79)(H,71,80)(H,74,78)/t41-,42+,49+,50+,51-,52+,53+,59-/m1/s1
InChIKeyIVUYHWZEYMLSSV-MRFNQIQJSA-N
MW1167.56 g/mol
LogP12.22
Rot. Bonds19

About 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58038965) has the molecular formula C68H78N8O6S2 and a molecular weight of 1167.56 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58038965
Molecular FormulaC68H78N8O6S2
Molecular Weight1167.56 g/mol
Exact Mass1166.55
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(-c5ccccc5)s4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(C)(C)C
InChIInChI=1S/C68H78N8O6S2/c1-11-41(2)60(78)74-59(68(7,8)9)66(82)76-40-50(37-53(76)64-73-56(44-26-18-13-19-27-44)58(84-64)46-30-22-15-23-31-46)71-62(80)48-34-32-47(33-35-48)61(79)70-49-36-52(75(39-49)65(81)51(67(4,5)6)38-54(77)42(3)69-10)63-72-55(43-24-16-12-17-25-43)57(83-63)45-28-20-14-21-29-45/h12-35,41-42,49-53,59,69H,11,36-40H2,1-10H3,(H,70,79)(H,71,80)(H,74,78)/t41-,42+,49+,50+,51-,52+,53+,59-/m1/s1
InChIKeyIVUYHWZEYMLSSV-MRFNQIQJSA-N
XLogP12.22
TPSA182.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.56
LogP ≤ 512.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58038965) is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(-c5ccccc5)s4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(C)(C)C.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is IVUYHWZEYMLSSV-MRFNQIQJSA-N. The full InChI is InChI=1S/C68H78N8O6S2/c1-11-41(2)60(78)74-59(68(7,8)9)66(82)76-40-50(37-53(76)64-73-56(44-26-18-13-19-27-44)58(84-64)46-30-22-15-23-31-46)71-62(80)48-34-32-47(33-35-48)61(79)70-49-36-52(75(39-49)65(81)51(67(4,5)6)38-54(77)42(3)69-10)63-72-55(43-24-16-12-17-25-43)57(83-63)45-28-20-14-21-29-45/h12-35,41-42,49-53,59,69H,11,36-40H2,1-10H3,(H,70,79)(H,71,80)(H,74,78)/t41-,42+,49+,50+,51-,52+,53+,59-/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1167.56 g/mol, XLogP of 12.22, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58038965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).