S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate

C32H42N8O7S2 — CID 166835644

IUPACS-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(SC(N)=O)CCCCC2)N(C(=O)[C@@H](CNS(C)(=O)=O)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C32H42N8O7S2/c1-31(2,45)26-18-34-38-40(26)23-16-25(28(42)37-32(48-30(33)44)13-7-4-8-14-32)39(19-23)29(43)24(17-35-49(3,46)47)36-27(41)22-12-11-20-9-5-6-10-21(20)15-22/h5-6,9-12,15,18,23-25,35,45H,4,7-8,13-14,16-17,19H2,1-3H3,(H2,33,44)(H,36,41)(H,37,42)/t23-,24+,25-/m0/s1
InChIKeyXVROPEJDTZBULB-GVAUOCQISA-N
MW714.87 g/mol
LogP1.74
Rot. Bonds11

About S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate

S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate (PubChem CID 166835644) has the molecular formula C32H42N8O7S2 and a molecular weight of 714.87 g/mol. Its IUPAC name is S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate.

Molecular Properties

Compound NameS-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate
PubChem CID166835644
Molecular FormulaC32H42N8O7S2
Molecular Weight714.87 g/mol
Exact Mass714.26
IUPAC NameS-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(SC(N)=O)CCCCC2)N(C(=O)[C@@H](CNS(C)(=O)=O)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C32H42N8O7S2/c1-31(2,45)26-18-34-38-40(26)23-16-25(28(42)37-32(48-30(33)44)13-7-4-8-14-32)39(19-23)29(43)24(17-35-49(3,46)47)36-27(41)22-12-11-20-9-5-6-10-21(20)15-22/h5-6,9-12,15,18,23-25,35,45H,4,7-8,13-14,16-17,19H2,1-3H3,(H2,33,44)(H,36,41)(H,37,42)/t23-,24+,25-/m0/s1
InChIKeyXVROPEJDTZBULB-GVAUOCQISA-N
XLogP1.74
TPSA218.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate?
The IUPAC name of S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate (CID 166835644) is S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate.
What is the SMILES notation for S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate?
The canonical SMILES for S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(SC(N)=O)CCCCC2)N(C(=O)[C@@H](CNS(C)(=O)=O)NC(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate?
The InChIKey is XVROPEJDTZBULB-GVAUOCQISA-N. The full InChI is InChI=1S/C32H42N8O7S2/c1-31(2,45)26-18-34-38-40(26)23-16-25(28(42)37-32(48-30(33)44)13-7-4-8-14-32)39(19-23)29(43)24(17-35-49(3,46)47)36-27(41)22-12-11-20-9-5-6-10-21(20)15-22/h5-6,9-12,15,18,23-25,35,45H,4,7-8,13-14,16-17,19H2,1-3H3,(H2,33,44)(H,36,41)(H,37,42)/t23-,24+,25-/m0/s1.
What are the key properties of S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate?
S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate has a molecular weight of 714.87 g/mol, XLogP of 1.74, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2R)-3-(methanesulfonamido)-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl] carbamothioate is sourced from PubChem (CID 166835644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).