(1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide

C37H47N5O9S — CID 147335104

IUPAC(1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide
SMILESC=CC1[C@H]2N(S(=O)(=O)C3CC3)C(=O)[C@]12NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C37H47N5O9S/c1-3-5-15-29-33(44)41-21-25(19-30(41)32(43)39-37-28(4-2)31(37)42(34(37)45)52(48,49)26-16-17-26)51-36(47)40-20-24-14-11-13-23(27(24)22-40)12-9-7-6-8-10-18-50-35(46)38-29/h4,9,11-14,25-26,28-31H,2-3,5-8,10,15-22H2,1H3,(H,38,46)(H,39,43)/b12-9-/t25-,28?,29+,30+,31-,37+/m1/s1
InChIKeyDCKIDHQOYHVLGU-BGHLTNGUSA-N
MW737.88 g/mol
LogP3.35
Rot. Bonds8

About (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide

(1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide (PubChem CID 147335104) has the molecular formula C37H47N5O9S and a molecular weight of 737.88 g/mol. Its IUPAC name is (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide
PubChem CID147335104
Molecular FormulaC37H47N5O9S
Molecular Weight737.88 g/mol
Exact Mass737.31
IUPAC Name(1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide
SMILESC=CC1[C@H]2N(S(=O)(=O)C3CC3)C(=O)[C@]12NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C37H47N5O9S/c1-3-5-15-29-33(44)41-21-25(19-30(41)32(43)39-37-28(4-2)31(37)42(34(37)45)52(48,49)26-16-17-26)51-36(47)40-20-24-14-11-13-23(27(24)22-40)12-9-7-6-8-10-18-50-35(46)38-29/h4,9,11-14,25-26,28-31H,2-3,5-8,10,15-22H2,1H3,(H,38,46)(H,39,43)/b12-9-/t25-,28?,29+,30+,31-,37+/m1/s1
InChIKeyDCKIDHQOYHVLGU-BGHLTNGUSA-N
XLogP3.35
TPSA171.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.88
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide?
The IUPAC name of (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide (CID 147335104) is (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide.
What is the SMILES notation for (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide?
The canonical SMILES for (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide is C=CC1[C@H]2N(S(=O)(=O)C3CC3)C(=O)[C@]12NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide?
The InChIKey is DCKIDHQOYHVLGU-BGHLTNGUSA-N. The full InChI is InChI=1S/C37H47N5O9S/c1-3-5-15-29-33(44)41-21-25(19-30(41)32(43)39-37-28(4-2)31(37)42(34(37)45)52(48,49)26-16-17-26)51-36(47)40-20-24-14-11-13-23(27(24)22-40)12-9-7-6-8-10-18-50-35(46)38-29/h4,9,11-14,25-26,28-31H,2-3,5-8,10,15-22H2,1H3,(H,38,46)(H,39,43)/b12-9-/t25-,28?,29+,30+,31-,37+/m1/s1.
What are the key properties of (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide?
(1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide has a molecular weight of 737.88 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E,22S,25S)-22-butyl-N-[(1R,4S)-2-cyclopropylsulfonyl-5-ethenyl-3-oxo-2-azabicyclo[2.1.0]pentan-4-yl]-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxamide is sourced from PubChem (CID 147335104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).