[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate

C54H66N6O14S3 — CID 90919263

IUPAC[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC2C[C@@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCSCC4)cc3)C(=O)OC(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C54H66N6O14S3/c1-35-10-22-42(23-11-35)76(67,68)59-26-8-9-46(59)48(61)55-44(31-37-14-18-39(19-15-37)72-52(65)57(6)7)50(63)71-41-33-47(60(34-41)77(69,70)43-24-12-36(2)13-25-43)49(62)56-45(51(64)74-54(3,4)5)32-38-16-20-40(21-17-38)73-53(66)58-27-29-75-30-28-58/h10-25,41,44-47H,8-9,26-34H2,1-7H3,(H,55,61)(H,56,62)/t41?,44-,45-,46-,47-/m0/s1
InChIKeyQYWMOCYGRICHOQ-BRGUZODWSA-N
MW1119.35 g/mol
LogP5.24
Rot. Bonds17

About [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate

[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate (PubChem CID 90919263) has the molecular formula C54H66N6O14S3 and a molecular weight of 1119.35 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
PubChem CID90919263
Molecular FormulaC54H66N6O14S3
Molecular Weight1119.35 g/mol
Exact Mass1118.38
IUPAC Name[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC2C[C@@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCSCC4)cc3)C(=O)OC(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C54H66N6O14S3/c1-35-10-22-42(23-11-35)76(67,68)59-26-8-9-46(59)48(61)55-44(31-37-14-18-39(19-15-37)72-52(65)57(6)7)50(63)71-41-33-47(60(34-41)77(69,70)43-24-12-36(2)13-25-43)49(62)56-45(51(64)74-54(3,4)5)32-38-16-20-40(21-17-38)73-53(66)58-27-29-75-30-28-58/h10-25,41,44-47H,8-9,26-34H2,1-7H3,(H,55,61)(H,56,62)/t41?,44-,45-,46-,47-/m0/s1
InChIKeyQYWMOCYGRICHOQ-BRGUZODWSA-N
XLogP5.24
TPSA244.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.35
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10349008
[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 22901189
tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate
CID 22901219
[4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
CID 22901070
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate
CID 18338270
[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 22901171
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?
The IUPAC name of [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate (CID 90919263) is [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?
The canonical SMILES for [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC2C[C@@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCSCC4)cc3)C(=O)OC(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?
The InChIKey is QYWMOCYGRICHOQ-BRGUZODWSA-N. The full InChI is InChI=1S/C54H66N6O14S3/c1-35-10-22-42(23-11-35)76(67,68)59-26-8-9-46(59)48(61)55-44(31-37-14-18-39(19-15-37)72-52(65)57(6)7)50(63)71-41-33-47(60(34-41)77(69,70)43-24-12-36(2)13-25-43)49(62)56-45(51(64)74-54(3,4)5)32-38-16-20-40(21-17-38)73-53(66)58-27-29-75-30-28-58/h10-25,41,44-47H,8-9,26-34H2,1-7H3,(H,55,61)(H,56,62)/t41?,44-,45-,46-,47-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?
[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate has a molecular weight of 1119.35 g/mol, XLogP of 5.24, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate is sourced from PubChem (CID 90919263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).