(1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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

About (1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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 123424902) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is (1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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	123424902
Molecular Formula	C32H40N4O7
Molecular Weight	592.69 g/mol
Exact Mass	592.29
IUPAC Name	(1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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](CCCC)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)O
InChI	InChI=1S/C32H40N4O7/c1-3-5-10-25-29(38)36-19-23(17-26(36)27(37)35-32(30(39)40)18-22(32)4-2)43-28-24-16-20(11-12-21(24)13-14-33-28)9-7-6-8-15-42-31(41)34-25/h4,11-14,16,22-23,25-26H,2-3,5-10,15,17-19H2,1H3,(H,34,41)(H,35,37)(H,39,40)/t22-,23+,25+,26+,32-/m1/s1
InChIKey	ZLNQGUBTBAMOJO-DMGIAFCASA-N
XLogP	3.74
TPSA	147.16 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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 123424902) is (1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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](CCCC)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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 ZLNQGUBTBAMOJO-DMGIAFCASA-N. The full InChI is InChI=1S/C32H40N4O7/c1-3-5-10-25-29(38)36-19-23(17-26(36)27(37)35-32(30(39)40)18-22(32)4-2)43-28-24-16-20(11-12-21(24)13-14-33-28)9-7-6-8-15-42-31(41)34-25/h4,11-14,16,22-23,25-26H,2-3,5-10,15,17-19H2,1H3,(H,34,41)(H,35,37)(H,39,40)/t22-,23+,25+,26+,32-/m1/s1.

What are the key properties of (1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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 592.69 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(3S,5S,8S)-8-butyl-7,10-dioxo-2,11-dioxa-6,9,23-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 123424902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).