3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C32H33N3O4Si — CID 58936571

IUPAC3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)NC3=O
InChIInChI=1S/C32H33N3O4Si/c1-32(2,3)40(5,6)39-19-12-11-17(15-19)35-23-14-13-18(38-4)16-21(23)25-27-26(30(36)34-31(27)37)24-20-9-7-8-10-22(20)33-28(24)29(25)35/h7-14,16-17,19,33H,15H2,1-6H3,(H,34,36,37)/t17?,19-/m1/s1
InChIKeyPIDFBGZETVMPEG-WHCXFUJUSA-N
MW551.72 g/mol
LogP7.21
Rot. Bonds4

About 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 58936571) has the molecular formula C32H33N3O4Si and a molecular weight of 551.72 g/mol. Its IUPAC name is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID58936571
Molecular FormulaC32H33N3O4Si
Molecular Weight551.72 g/mol
Exact Mass551.22
IUPAC Name3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)NC3=O
InChIInChI=1S/C32H33N3O4Si/c1-32(2,3)40(5,6)39-19-12-11-17(15-19)35-23-14-13-18(38-4)16-21(23)25-27-26(30(36)34-31(27)37)24-20-9-7-8-10-22(20)33-28(24)29(25)35/h7-14,16-17,19,33H,15H2,1-6H3,(H,34,36,37)/t17?,19-/m1/s1
InChIKeyPIDFBGZETVMPEG-WHCXFUJUSA-N
XLogP7.21
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 58936571) is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is COc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)NC3=O.
What is the InChIKey of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is PIDFBGZETVMPEG-WHCXFUJUSA-N. The full InChI is InChI=1S/C32H33N3O4Si/c1-32(2,3)40(5,6)39-19-12-11-17(15-19)35-23-14-13-18(38-4)16-21(23)25-27-26(30(36)34-31(27)37)24-20-9-7-8-10-22(20)33-28(24)29(25)35/h7-14,16-17,19,33H,15H2,1-6H3,(H,34,36,37)/t17?,19-/m1/s1.
What are the key properties of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 551.72 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 58936571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).