ethyl 3-[(4S)-4-hydroxycyclopent-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

C28H21N3O5 — CID 58936694

IUPACethyl 3-[(4S)-4-hydroxycyclopent-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](O)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C28H21N3O5/c1-2-36-28(35)31-26(33)22-20-16-7-3-5-9-18(16)29-24(20)25-21(23(22)27(31)34)17-8-4-6-10-19(17)30(25)14-11-12-15(32)13-14/h3-12,14-15,29,32H,2,13H2,1H3/t14?,15-/m1/s1
InChIKeyKBPSJQXAPSEJST-YSSOQSIOSA-N
MW479.49 g/mol
LogP5.04
Rot. Bonds2

About ethyl 3-[(4S)-4-hydroxycyclopent-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-[(4S)-4-hydroxycyclopent-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 58936694) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is ethyl 3-[(4S)-4-hydroxycyclopent-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-[(4S)-4-hydroxycyclopent-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 CID58936694
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Nameethyl 3-[(4S)-4-hydroxycyclopent-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](O)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C28H21N3O5/c1-2-36-28(35)31-26(33)22-20-16-7-3-5-9-18(16)29-24(20)25-21(23(22)27(31)34)17-8-4-6-10-19(17)30(25)14-11-12-15(32)13-14/h3-12,14-15,29,32H,2,13H2,1H3/t14?,15-/m1/s1
InChIKeyKBPSJQXAPSEJST-YSSOQSIOSA-N
XLogP5.04
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.04
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-[(4S)-4-hydroxycyclopent-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-[(4S)-4-hydroxycyclopent-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-[(4S)-4-hydroxycyclopent-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 58936694) is ethyl 3-[(4S)-4-hydroxycyclopent-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-[(4S)-4-hydroxycyclopent-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-[(4S)-4-hydroxycyclopent-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](O)C4)c3c3[nH]c4ccccc4c23)C1=O.
What is the InChIKey of ethyl 3-[(4S)-4-hydroxycyclopent-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 KBPSJQXAPSEJST-YSSOQSIOSA-N. The full InChI is InChI=1S/C28H21N3O5/c1-2-36-28(35)31-26(33)22-20-16-7-3-5-9-18(16)29-24(20)25-21(23(22)27(31)34)17-8-4-6-10-19(17)30(25)14-11-12-15(32)13-14/h3-12,14-15,29,32H,2,13H2,1H3/t14?,15-/m1/s1.
What are the key properties of ethyl 3-[(4S)-4-hydroxycyclopent-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-[(4S)-4-hydroxycyclopent-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 479.49 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S)-4-hydroxycyclopent-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 58936694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).