(1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H49N5O8S — CID 159291250

About (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159291250) has the molecular formula C42H49N5O8S and a molecular weight of 783.95 g/mol. Its IUPAC name is (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159291250
• Molecular Formula: C42H49N5O8S
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.33
• IUPAC Name: (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/c1cccc(c1)-c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H49N5O8S/c1-5-28-23-42(28,39(50)46-56(52,53)30-18-19-30)24-34(48)33-22-29-25-47(33)38(49)36(41(2,3)4)45-40(51)54-20-11-7-6-8-13-26-14-12-15-27(21-26)35-37(55-29)44-32-17-10-9-16-31(32)43-35/h5,8-10,12-17,21,28-30,33,36H,1,6-7,11,18-20,22-25H2,2-4H3,(H,45,51)(H,46,50)/b13-8+/t28?,29-,33+,36-,42-/m1/s1
• InChIKey: OZCFZEXUZAHGDV-LDBNTPJGSA-N
• XLogP: 5.74
• TPSA: 173.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
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 (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159291250) is (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/c1cccc(c1)-c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is OZCFZEXUZAHGDV-LDBNTPJGSA-N. The full InChI is InChI=1S/C42H49N5O8S/c1-5-28-23-42(28,39(50)46-56(52,53)30-18-19-30)24-34(48)33-22-29-25-47(33)38(49)36(41(2,3)4)45-40(51)54-20-11-7-6-8-13-26-14-12-15-27(21-26)35-37(55-29)44-32-17-10-9-16-31(32)43-35/h5,8-10,12-17,21,28-30,33,36H,1,6-7,11,18-20,22-25H2,2-4H3,(H,45,51)(H,46,50)/b13-8+/t28?,29-,33+,36-,42-/m1/s1.

What are the key properties of (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 783.95 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159291250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).