tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate

C44H42ClN5O12S — CID 134136602

IUPACtert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C44H42ClN5O12S/c1-44(2,3)62-43(53)48-26-35(61-34-19-13-31(14-20-34)30-7-5-4-6-8-30)24-40(48)42(52)46-38(41(51)47-63(58,59)36-21-22-37(45)39(25-36)50(56)57)23-28-11-17-33(18-12-28)60-27-29-9-15-32(16-10-29)49(54)55/h4-22,25,35,38,40H,23-24,26-27H2,1-3H3,(H,46,52)(H,47,51)/t35-,38-,40-/m0/s1
InChIKeySMVMXTRVUGHEJI-LUYPYDKDSA-N
MW900.36 g/mol
LogP7.39
Rot. Bonds15

About tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 134136602) has the molecular formula C44H42ClN5O12S and a molecular weight of 900.36 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
PubChem CID134136602
Molecular FormulaC44H42ClN5O12S
Molecular Weight900.36 g/mol
Exact Mass899.22
IUPAC Nametert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C44H42ClN5O12S/c1-44(2,3)62-43(53)48-26-35(61-34-19-13-31(14-20-34)30-7-5-4-6-8-30)24-40(48)42(52)46-38(41(51)47-63(58,59)36-21-22-37(45)39(25-36)50(56)57)23-28-11-17-33(18-12-28)60-27-29-9-15-32(16-10-29)49(54)55/h4-22,25,35,38,40H,23-24,26-27H2,1-3H3,(H,46,52)(H,47,51)/t35-,38-,40-/m0/s1
InChIKeySMVMXTRVUGHEJI-LUYPYDKDSA-N
XLogP7.39
TPSA226.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.36
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (CID 134136602) is tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is SMVMXTRVUGHEJI-LUYPYDKDSA-N. The full InChI is InChI=1S/C44H42ClN5O12S/c1-44(2,3)62-43(53)48-26-35(61-34-19-13-31(14-20-34)30-7-5-4-6-8-30)24-40(48)42(52)46-38(41(51)47-63(58,59)36-21-22-37(45)39(25-36)50(56)57)23-28-11-17-33(18-12-28)60-27-29-9-15-32(16-10-29)49(54)55/h4-22,25,35,38,40H,23-24,26-27H2,1-3H3,(H,46,52)(H,47,51)/t35-,38-,40-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 900.36 g/mol, XLogP of 7.39, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134136602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).