(1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

C30H36N4O5 — CID 90260769

IUPAC(1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
SMILESCn1c(C(=O)N2C[C@H]3CN4C(=O)CCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)cc2ccccc21
InChIInChI=1S/C30H36N4O5/c1-32-23-12-9-8-10-19(23)14-24(32)28(37)33-16-20-17-34-25(35)13-7-5-3-2-4-6-11-21-15-30(21,29(38)39)31-27(36)26(34)22(20)18-33/h6,8-12,14,20-22,26H,2-5,7,13,15-18H2,1H3,(H,31,36)(H,38,39)/b11-6-/t20-,21+,22-,26-,30+/m0/s1
InChIKeyUNPZAQNIYIBNLR-GVACIBQHSA-N
MW532.64 g/mol
LogP2.95
Rot. Bonds2

About (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (PubChem CID 90260769) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
PubChem CID90260769
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name(1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
SMILESCn1c(C(=O)N2C[C@H]3CN4C(=O)CCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)cc2ccccc21
InChIInChI=1S/C30H36N4O5/c1-32-23-12-9-8-10-19(23)14-24(32)28(37)33-16-20-17-34-25(35)13-7-5-3-2-4-6-11-21-15-30(21,29(38)39)31-27(36)26(34)22(20)18-33/h6,8-12,14,20-22,26H,2-5,7,13,15-18H2,1H3,(H,31,36)(H,38,39)/b11-6-/t20-,21+,22-,26-,30+/m0/s1
InChIKeyUNPZAQNIYIBNLR-GVACIBQHSA-N
XLogP2.95
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (CID 90260769) is (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is Cn1c(C(=O)N2C[C@H]3CN4C(=O)CCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)cc2ccccc21.
What is the InChIKey of (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
The InChIKey is UNPZAQNIYIBNLR-GVACIBQHSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-32-23-12-9-8-10-19(23)14-24(32)28(37)33-16-20-17-34-25(35)13-7-5-3-2-4-6-11-21-15-30(21,29(38)39)31-27(36)26(34)22(20)18-33/h6,8-12,14,20-22,26H,2-5,7,13,15-18H2,1H3,(H,31,36)(H,38,39)/b11-6-/t20-,21+,22-,26-,30+/m0/s1.
What are the key properties of (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is sourced from PubChem (CID 90260769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).