(5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide

C37H53N5O10S — CID 130347963

About (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide

(5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide (PubChem CID 130347963) has the molecular formula C37H53N5O10S and a molecular weight of 759.92 g/mol. Its IUPAC name is (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide.

Molecular Properties

• Compound Name: (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide
• PubChem CID: 130347963
• Molecular Formula: C37H53N5O10S
• Molecular Weight: 759.92 g/mol
• Exact Mass: 759.35
• IUPAC Name: (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide
• SMILES: C=C[C@H](C)[C@@](C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\Cc1cc(ccc1OC)NC(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H53N5O10S/c1-8-23(2)37(6,33(45)41-53(48,49)27-16-17-27)40-31(43)28-21-26-22-42(28)32(44)30(36(3,4)5)39-34(46)51-19-13-11-9-10-12-14-24-20-25(38-35(47)52-26)15-18-29(24)50-7/h8,10,12,15,18,20,23,26-28,30H,1,9,11,13-14,16-17,19,21-22H2,2-7H3,(H,38,47)(H,39,46)(H,40,43)(H,41,45)/b12-10-/t23-,26+,28-,30+,37+/m0/s1
• InChIKey: IDHHGYLFJAPPSC-PRUPZLLVSA-N
• XLogP: 3.94
• TPSA: 198.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.92
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?

The IUPAC name of (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide (CID 130347963) is (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide.

What is the SMILES notation for (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?

The canonical SMILES for (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide is C=C[C@H](C)[C@@](C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\Cc1cc(ccc1OC)NC(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?

The InChIKey is IDHHGYLFJAPPSC-PRUPZLLVSA-N. The full InChI is InChI=1S/C37H53N5O10S/c1-8-23(2)37(6,33(45)41-53(48,49)27-16-17-27)40-31(43)28-21-26-22-42(28)32(44)30(36(3,4)5)39-34(46)51-19-13-11-9-10-12-14-24-20-25(38-35(47)52-26)15-18-29(24)50-7/h8,10,12,15,18,20,23,26-28,30H,1,9,11,13-14,16-17,19,21-22H2,2-7H3,(H,38,47)(H,39,46)(H,40,43)(H,41,45)/b12-10-/t23-,26+,28-,30+,37+/m0/s1.

What are the key properties of (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?

(5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide has a molecular weight of 759.92 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide is sourced from PubChem (CID 130347963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).