tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate

C40H44N4O7S — CID 59665626

IUPACtert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2cccc3ccccc23)C[C@H]1NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C40H44N4O7S/c1-5-30-22-40(30,37(46)43-52(48,49)32-19-12-18-31(21-32)50-26-27-13-7-6-8-14-27)42-36(45)34-24-44(25-35(34)41-38(47)51-39(2,3)4)23-29-17-11-16-28-15-9-10-20-33(28)29/h5-21,30,34-35H,1,22-26H2,2-4H3,(H,41,47)(H,42,45)(H,43,46)/t30-,34-,35-,40-/m1/s1
InChIKeyZRMNYCBLBILQHZ-YXZGYBPRSA-N
MW724.88 g/mol
LogP5.31
Rot. Bonds12

About tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate (PubChem CID 59665626) has the molecular formula C40H44N4O7S and a molecular weight of 724.88 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate
PubChem CID59665626
Molecular FormulaC40H44N4O7S
Molecular Weight724.88 g/mol
Exact Mass724.29
IUPAC Nametert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2cccc3ccccc23)C[C@H]1NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C40H44N4O7S/c1-5-30-22-40(30,37(46)43-52(48,49)32-19-12-18-31(21-32)50-26-27-13-7-6-8-14-27)42-36(45)34-24-44(25-35(34)41-38(47)51-39(2,3)4)23-29-17-11-16-28-15-9-10-20-33(28)29/h5-21,30,34-35H,1,22-26H2,2-4H3,(H,41,47)(H,42,45)(H,43,46)/t30-,34-,35-,40-/m1/s1
InChIKeyZRMNYCBLBILQHZ-YXZGYBPRSA-N
XLogP5.31
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate (CID 59665626) is tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2cccc3ccccc23)C[C@H]1NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is ZRMNYCBLBILQHZ-YXZGYBPRSA-N. The full InChI is InChI=1S/C40H44N4O7S/c1-5-30-22-40(30,37(46)43-52(48,49)32-19-12-18-31(21-32)50-26-27-13-7-6-8-14-27)42-36(45)34-24-44(25-35(34)41-38(47)51-39(2,3)4)23-29-17-11-16-28-15-9-10-20-33(28)29/h5-21,30,34-35H,1,22-26H2,2-4H3,(H,41,47)(H,42,45)(H,43,46)/t30-,34-,35-,40-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 724.88 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59665626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).