(2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C37H50N6O6S2 — CID 66890538

IUPAC(2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N3CCN(Cc4csc(C)n4)C3=O)ccc21
InChIInChI=1S/C37H50N6O6S2/c1-24(2)20-41(51(48,49)31-12-13-33-29(19-31)14-15-42(33)27(6)44)22-34(45)32(18-28-10-8-7-9-11-28)39-36(46)35(25(3)4)43-17-16-40(37(43)47)21-30-23-50-26(5)38-30/h7-13,19,23-25,32,34-35,45H,14-18,20-22H2,1-6H3,(H,39,46)/t32-,34-,35-/m0/s1
InChIKeyBGUBZMYJGXDFAY-SYRLMZQMSA-N
MW738.98 g/mol
LogP4.06
Rot. Bonds15

About (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 66890538) has the molecular formula C37H50N6O6S2 and a molecular weight of 738.98 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
PubChem CID66890538
Molecular FormulaC37H50N6O6S2
Molecular Weight738.98 g/mol
Exact Mass738.32
IUPAC Name(2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N3CCN(Cc4csc(C)n4)C3=O)ccc21
InChIInChI=1S/C37H50N6O6S2/c1-24(2)20-41(51(48,49)31-12-13-33-29(19-31)14-15-42(33)27(6)44)22-34(45)32(18-28-10-8-7-9-11-28)39-36(46)35(25(3)4)43-17-16-40(37(43)47)21-30-23-50-26(5)38-30/h7-13,19,23-25,32,34-35,45H,14-18,20-22H2,1-6H3,(H,39,46)/t32-,34-,35-/m0/s1
InChIKeyBGUBZMYJGXDFAY-SYRLMZQMSA-N
XLogP4.06
TPSA143.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.98
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The IUPAC name of (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 66890538) is (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is CC(=O)N1CCc2cc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N3CCN(Cc4csc(C)n4)C3=O)ccc21.
What is the InChIKey of (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The InChIKey is BGUBZMYJGXDFAY-SYRLMZQMSA-N. The full InChI is InChI=1S/C37H50N6O6S2/c1-24(2)20-41(51(48,49)31-12-13-33-29(19-31)14-15-42(33)27(6)44)22-34(45)32(18-28-10-8-7-9-11-28)39-36(46)35(25(3)4)43-17-16-40(37(43)47)21-30-23-50-26(5)38-30/h7-13,19,23-25,32,34-35,45H,14-18,20-22H2,1-6H3,(H,39,46)/t32-,34-,35-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
(2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 738.98 g/mol, XLogP of 4.06, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 66890538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).