tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate

C41H49ClFN5O8S — CID 144785853

IUPACtert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1)[C@@H](C1=CCC(C)(Cl)C=C1)c1ccc(OC)nc1
InChIInChI=1S/C41H49ClFN5O8S/c1-40(2,3)56-39(51)47-23-24-48(57(52,53)30-11-8-7-9-12-30)29(26-47)16-17-31-32(43)13-10-14-33(31)45-37(49)36(46-38(50)55-6)35(27-19-21-41(4,42)22-20-27)28-15-18-34(54-5)44-25-28/h7-15,18-21,25,29,35-36H,16-17,22-24,26H2,1-6H3,(H,45,49)(H,46,50)/t29-,35-,36-,41?/m0/s1
InChIKeyUIMLRNCWTXGAIK-XFZVACHESA-N
MW826.39 g/mol
LogP6.80
Rot. Bonds12

About tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate

tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate (PubChem CID 144785853) has the molecular formula C41H49ClFN5O8S and a molecular weight of 826.39 g/mol. Its IUPAC name is tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate
PubChem CID144785853
Molecular FormulaC41H49ClFN5O8S
Molecular Weight826.39 g/mol
Exact Mass825.30
IUPAC Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1)[C@@H](C1=CCC(C)(Cl)C=C1)c1ccc(OC)nc1
InChIInChI=1S/C41H49ClFN5O8S/c1-40(2,3)56-39(51)47-23-24-48(57(52,53)30-11-8-7-9-12-30)29(26-47)16-17-31-32(43)13-10-14-33(31)45-37(49)36(46-38(50)55-6)35(27-19-21-41(4,42)22-20-27)28-15-18-34(54-5)44-25-28/h7-15,18-21,25,29,35-36H,16-17,22-24,26H2,1-6H3,(H,45,49)(H,46,50)/t29-,35-,36-,41?/m0/s1
InChIKeyUIMLRNCWTXGAIK-XFZVACHESA-N
XLogP6.80
TPSA156.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.39
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate (CID 144785853) is tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1)[C@@H](C1=CCC(C)(Cl)C=C1)c1ccc(OC)nc1.
What is the InChIKey of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is UIMLRNCWTXGAIK-XFZVACHESA-N. The full InChI is InChI=1S/C41H49ClFN5O8S/c1-40(2,3)56-39(51)47-23-24-48(57(52,53)30-11-8-7-9-12-30)29(26-47)16-17-31-32(43)13-10-14-33(31)45-37(49)36(46-38(50)55-6)35(27-19-21-41(4,42)22-20-27)28-15-18-34(54-5)44-25-28/h7-15,18-21,25,29,35-36H,16-17,22-24,26H2,1-6H3,(H,45,49)(H,46,50)/t29-,35-,36-,41?/m0/s1.
What are the key properties of tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 826.39 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 144785853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).