ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate

C30H24N4O5 — CID 71171662

IUPACethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate
SMILESCCOC(=O)N1C(=O)c2c(c3c4ccccc4n(C4C=C[C@H](NC(C)=O)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C30H24N4O5/c1-3-39-30(38)34-28(36)24-22-18-8-4-6-10-20(18)32-26(22)27-23(25(24)29(34)37)19-9-5-7-11-21(19)33(27)17-13-12-16(14-17)31-15(2)35/h4-13,16-17,32H,3,14H2,1-2H3,(H,31,35)/t16-,17?/m0/s1
InChIKeyVDBHWGZQPSXQEY-BHWOMJMDSA-N
MW520.55 g/mol
LogP5.19
Rot. Bonds3

About ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate

ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate (PubChem CID 71171662) has the molecular formula C30H24N4O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate
PubChem CID71171662
Molecular FormulaC30H24N4O5
Molecular Weight520.55 g/mol
Exact Mass520.17
IUPAC Nameethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate
SMILESCCOC(=O)N1C(=O)c2c(c3c4ccccc4n(C4C=C[C@H](NC(C)=O)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C30H24N4O5/c1-3-39-30(38)34-28(36)24-22-18-8-4-6-10-20(18)32-26(22)27-23(25(24)29(34)37)19-9-5-7-11-21(19)33(27)17-13-12-16(14-17)31-15(2)35/h4-13,16-17,32H,3,14H2,1-2H3,(H,31,35)/t16-,17?/m0/s1
InChIKeyVDBHWGZQPSXQEY-BHWOMJMDSA-N
XLogP5.19
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate?
The IUPAC name of ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate (CID 71171662) is ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate.
What is the SMILES notation for ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate?
The canonical SMILES for ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate is CCOC(=O)N1C(=O)c2c(c3c4ccccc4n(C4C=C[C@H](NC(C)=O)C4)c3c3[nH]c4ccccc4c23)C1=O.
What is the InChIKey of ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate?
The InChIKey is VDBHWGZQPSXQEY-BHWOMJMDSA-N. The full InChI is InChI=1S/C30H24N4O5/c1-3-39-30(38)34-28(36)24-22-18-8-4-6-10-20(18)32-26(22)27-23(25(24)29(34)37)19-9-5-7-11-21(19)33(27)17-13-12-16(14-17)31-15(2)35/h4-13,16-17,32H,3,14H2,1-2H3,(H,31,35)/t16-,17?/m0/s1.
What are the key properties of ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate?
ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate has a molecular weight of 520.55 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-4-acetamidocyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate is sourced from PubChem (CID 71171662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).