(1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C33H43N5O7 — CID 123749682

About (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 123749682) has the molecular formula C33H43N5O7 and a molecular weight of 621.74 g/mol. Its IUPAC name is (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 123749682
• Molecular Formula: C33H43N5O7
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.32
• IUPAC Name: (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(=O)OCCCCCc1ccc3nc(N(C)C)nc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C33H43N5O7/c1-6-21-17-33(21,31(42)43)36-28(40)26-15-22-18-38(26)30(41)23(19(2)3)16-27(39)44-13-9-7-8-10-20-11-12-25-24(14-20)29(45-22)35-32(34-25)37(4)5/h6,11-12,14,19,21-23,26H,1,7-10,13,15-18H2,2-5H3,(H,36,40)(H,42,43)/t21-,22-,23+,26+,33-/m1/s1
• InChIKey: JYABSEBRMPSCJG-BHHRULPOSA-N
• XLogP: 3.12
• TPSA: 151.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 123749682) is (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(=O)OCCCCCc1ccc3nc(N(C)C)nc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is JYABSEBRMPSCJG-BHHRULPOSA-N. The full InChI is InChI=1S/C33H43N5O7/c1-6-21-17-33(21,31(42)43)36-28(40)26-15-22-18-38(26)30(41)23(19(2)3)16-27(39)44-13-9-7-8-10-20-11-12-25-24(14-20)29(45-22)35-32(34-25)37(4)5/h6,11-12,14,19,21-23,26H,1,7-10,13,15-18H2,2-5H3,(H,36,40)(H,42,43)/t21-,22-,23+,26+,33-/m1/s1.

What are the key properties of (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 621.74 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(3R,5S,8S)-22-(dimethylamino)-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,21,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123749682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).