ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate

C37H51N5O8S — CID 87878352

IUPACditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)cc1)NC(=O)[C@@H]1CCCN1Sc1ccc(C)cc1
InChIInChI=1S/C37H51N5O8S/c1-24-11-17-27(18-12-24)51-42-19-9-10-29(42)31(43)39-28(33(45)48-8)22-25-13-15-26(16-14-25)38-32(44)30-23-40(34(46)49-36(2,3)4)20-21-41(30)35(47)50-37(5,6)7/h11-18,28-30H,9-10,19-23H2,1-8H3,(H,38,44)(H,39,43)/t28-,29-,30?/m0/s1
InChIKeyNRTXQDJLLFXNSH-ZTURCVLQSA-N
MW725.91 g/mol
LogP5.16
Rot. Bonds9

About ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 87878352) has the molecular formula C37H51N5O8S and a molecular weight of 725.91 g/mol. Its IUPAC name is ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate
PubChem CID87878352
Molecular FormulaC37H51N5O8S
Molecular Weight725.91 g/mol
Exact Mass725.35
IUPAC Nameditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)cc1)NC(=O)[C@@H]1CCCN1Sc1ccc(C)cc1
InChIInChI=1S/C37H51N5O8S/c1-24-11-17-27(18-12-24)51-42-19-9-10-29(42)31(43)39-28(33(45)48-8)22-25-13-15-26(16-14-25)38-32(44)30-23-40(34(46)49-36(2,3)4)20-21-41(30)35(47)50-37(5,6)7/h11-18,28-30H,9-10,19-23H2,1-8H3,(H,38,44)(H,39,43)/t28-,29-,30?/m0/s1
InChIKeyNRTXQDJLLFXNSH-ZTURCVLQSA-N
XLogP5.16
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.91
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate (CID 87878352) is ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate is COC(=O)[C@H](Cc1ccc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C)cc1)NC(=O)[C@@H]1CCCN1Sc1ccc(C)cc1.
What is the InChIKey of ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate?
The InChIKey is NRTXQDJLLFXNSH-ZTURCVLQSA-N. The full InChI is InChI=1S/C37H51N5O8S/c1-24-11-17-27(18-12-24)51-42-19-9-10-29(42)31(43)39-28(33(45)48-8)22-25-13-15-26(16-14-25)38-32(44)30-23-40(34(46)49-36(2,3)4)20-21-41(30)35(47)50-37(5,6)7/h11-18,28-30H,9-10,19-23H2,1-8H3,(H,38,44)(H,39,43)/t28-,29-,30?/m0/s1.
What are the key properties of ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 725.91 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfanylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 87878352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).