3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

C31H30ClN3O3Si — CID 58936616

IUPAC3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2c3ccccc3c3c4c(c5c6ccc(Cl)cc6[nH]c5c32)C(=O)NC4=O)C1
InChIInChI=1S/C31H30ClN3O3Si/c1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-9-7-6-8-20(22)24-26-25(29(36)34-30(26)37)23-19-13-10-16(32)14-21(19)33-27(23)28(24)35/h6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t17?,18-/m1/s1
InChIKeyXPPORPIGZRMROU-QRWMCTBCSA-N
MW556.14 g/mol
LogP7.86
Rot. Bonds3

About 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 58936616) has the molecular formula C31H30ClN3O3Si and a molecular weight of 556.14 g/mol. Its IUPAC name is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID58936616
Molecular FormulaC31H30ClN3O3Si
Molecular Weight556.14 g/mol
Exact Mass555.17
IUPAC Name3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2c3ccccc3c3c4c(c5c6ccc(Cl)cc6[nH]c5c32)C(=O)NC4=O)C1
InChIInChI=1S/C31H30ClN3O3Si/c1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-9-7-6-8-20(22)24-26-25(29(36)34-30(26)37)23-19-13-10-16(32)14-21(19)33-27(23)28(24)35/h6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t17?,18-/m1/s1
InChIKeyXPPORPIGZRMROU-QRWMCTBCSA-N
XLogP7.86
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (CID 58936616) is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2c3ccccc3c3c4c(c5c6ccc(Cl)cc6[nH]c5c32)C(=O)NC4=O)C1.
What is the InChIKey of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is XPPORPIGZRMROU-QRWMCTBCSA-N. The full InChI is InChI=1S/C31H30ClN3O3Si/c1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-9-7-6-8-20(22)24-26-25(29(36)34-30(26)37)23-19-13-10-16(32)14-21(19)33-27(23)28(24)35/h6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t17?,18-/m1/s1.
What are the key properties of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 556.14 g/mol, XLogP of 7.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58936616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).