tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

About tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89229026) has the molecular formula C37H45IN6O8S and a molecular weight of 860.77 g/mol. Its IUPAC name is tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID	89229026
Molecular Formula	C37H45IN6O8S
Molecular Weight	860.77 g/mol
Exact Mass	860.21
IUPAC Name	tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILES	CC(C)(C)OC(=O)NC(C(=O)N1C[C@H](Oc2nc(-c3ccccc3)nc3ccccc23)CC1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1I)C(C)(C)C
InChI	InChI=1S/C37H45IN6O8S/c1-35(2,3)28(40-34(48)52-36(4,5)6)32(46)44-20-22(51-31-24-14-10-11-15-25(24)39-29(41-31)21-12-8-7-9-13-21)18-26(44)30(45)42-37(19-27(37)38)33(47)43-53(49,50)23-16-17-23/h7-15,22-23,26-28H,16-20H2,1-6H3,(H,40,48)(H,42,45)(H,43,47)/t22-,26?,27-,28?,37-/m1/s1
InChIKey	ZUBHGVUCPXLROL-RGDKTMJQSA-N
XLogP	4.26
TPSA	185.99 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	860.77
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89229026) is tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1C[C@H](Oc2nc(-c3ccccc3)nc3ccccc23)CC1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1I)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZUBHGVUCPXLROL-RGDKTMJQSA-N. The full InChI is InChI=1S/C37H45IN6O8S/c1-35(2,3)28(40-34(48)52-36(4,5)6)32(46)44-20-22(51-31-24-14-10-11-15-25(24)39-29(41-31)21-12-8-7-9-13-21)18-26(44)30(45)42-37(19-27(37)38)33(47)43-53(49,50)23-16-17-23/h7-15,22-23,26-28H,16-20H2,1-6H3,(H,40,48)(H,42,45)(H,43,47)/t22-,26?,27-,28?,37-/m1/s1.

What are the key properties of tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 860.77 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89229026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).