(1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

C41H57N5O10S — CID 129140955

About (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

(1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (PubChem CID 129140955) has the molecular formula C41H57N5O10S and a molecular weight of 812.00 g/mol. Its IUPAC name is (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• PubChem CID: 129140955
• Molecular Formula: C41H57N5O10S
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.38
• IUPAC Name: (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• SMILES: CCC[C@](C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H57N5O10S/c1-7-18-41(6,37(50)44-57(53,54)31-15-16-31)43-35(48)34-21-30-23-46(34)36(49)33(17-14-29(47)20-26(2)3)42-38(51)55-25-40(4,5)19-9-8-11-27-12-10-13-28-22-45(24-32(27)28)39(52)56-30/h8,10-13,20,30-31,33-34H,7,9,14-19,21-25H2,1-6H3,(H,42,51)(H,43,48)(H,44,50)/b11-8-/t30-,33+,34+,41+/m1/s1
• InChIKey: SKPSRHXYPMDAQZ-WLMJMTLPSA-N
• XLogP: 4.64
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	812.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The IUPAC name of (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (CID 129140955) is (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

What is the SMILES notation for (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The canonical SMILES for (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is CCC[C@](C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The InChIKey is SKPSRHXYPMDAQZ-WLMJMTLPSA-N. The full InChI is InChI=1S/C41H57N5O10S/c1-7-18-41(6,37(50)44-57(53,54)31-15-16-31)43-35(48)34-21-30-23-46(34)36(49)33(17-14-29(47)20-26(2)3)42-38(51)55-25-40(4,5)19-9-8-11-27-12-10-13-28-22-45(24-32(27)28)39(52)56-30/h8,10-13,20,30-31,33-34H,7,9,14-19,21-25H2,1-6H3,(H,42,51)(H,43,48)(H,44,50)/b11-8-/t30-,33+,34+,41+/m1/s1.

What are the key properties of (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

(1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide has a molecular weight of 812.00 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,21S,24S)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopentan-2-yl]-16,16-dimethyl-21-(5-methyl-3-oxohex-4-enyl)-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is sourced from PubChem (CID 129140955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).