tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate

C30H41F2N7O4 — CID 89418406

IUPACtert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
SMILESC=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(C(N)=O)CC3)cn2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H41F2N7O4/c1-5-21(31)6-7-22(32)14-19-17-38(18-25(19)36-29(42)43-30(2,3)4)28-34-15-20(16-35-28)26(40)39(23-8-9-23)24-10-12-37(13-11-24)27(33)41/h5-7,15-16,19,23-25H,1,8-14,17-18H2,2-4H3,(H2,33,41)(H,36,42)/b21-6+,22-7+/t19-,25-/m0/s1
InChIKeyGASNAUPIHAAXOH-MATBPNDXSA-N
MW601.70 g/mol
LogP4.24
Rot. Bonds9

About tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate (PubChem CID 89418406) has the molecular formula C30H41F2N7O4 and a molecular weight of 601.70 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
PubChem CID89418406
Molecular FormulaC30H41F2N7O4
Molecular Weight601.70 g/mol
Exact Mass601.32
IUPAC Nametert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
SMILESC=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(C(N)=O)CC3)cn2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H41F2N7O4/c1-5-21(31)6-7-22(32)14-19-17-38(18-25(19)36-29(42)43-30(2,3)4)28-34-15-20(16-35-28)26(40)39(23-8-9-23)24-10-12-37(13-11-24)27(33)41/h5-7,15-16,19,23-25H,1,8-14,17-18H2,2-4H3,(H2,33,41)(H,36,42)/b21-6+,22-7+/t19-,25-/m0/s1
InChIKeyGASNAUPIHAAXOH-MATBPNDXSA-N
XLogP4.24
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate (CID 89418406) is tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate is C=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(C(N)=O)CC3)cn2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The InChIKey is GASNAUPIHAAXOH-MATBPNDXSA-N. The full InChI is InChI=1S/C30H41F2N7O4/c1-5-21(31)6-7-22(32)14-19-17-38(18-25(19)36-29(42)43-30(2,3)4)28-34-15-20(16-35-28)26(40)39(23-8-9-23)24-10-12-37(13-11-24)27(33)41/h5-7,15-16,19,23-25H,1,8-14,17-18H2,2-4H3,(H2,33,41)(H,36,42)/b21-6+,22-7+/t19-,25-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate has a molecular weight of 601.70 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 89418406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).