3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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

C62H62Cl2N6O8Si2 — CID 159891344

About 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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 159891344) has the molecular formula C62H62Cl2N6O8Si2 and a molecular weight of 1146.29 g/mol. Its IUPAC name is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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 Name: 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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: 159891344
• Molecular Formula: C62H62Cl2N6O8Si2
• Molecular Weight: 1146.29 g/mol
• Exact Mass: 1144.35
• IUPAC Name: 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2c3cc(Cl)ccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC(n2c3cc(Cl)ccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C31H32ClN3O5Si.C31H30ClN3O3Si/c1-31(2,3)41(4,5)40-20-13-19(27(36)28(20)37)35-18-12-14(32)10-11-16(18)22-24-23(29(38)34-30(24)39)21-15-8-6-7-9-17(15)33-25(21)26(22)35;1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-14-16(32)10-13-20(22)24-26-25(29(36)34-30(26)37)23-19-8-6-7-9-21(19)33-27(23)28(24)35/h6-12,19-20,27-28,33,36-37H,13H2,1-5H3,(H,34,38,39);6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t19?,20-,27-,28+;17?,18-/m01/s1
• InChIKey: NUUGHVIAVJSMAL-JSXOVITGSA-N
• XLogP: 13.88
• TPSA: 192.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.29
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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 159891344) is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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 CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2c3cc(Cl)ccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC(n2c3cc(Cl)ccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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 NUUGHVIAVJSMAL-JSXOVITGSA-N. The full InChI is InChI=1S/C31H32ClN3O5Si.C31H30ClN3O3Si/c1-31(2,3)41(4,5)40-20-13-19(27(36)28(20)37)35-18-12-14(32)10-11-16(18)22-24-23(29(38)34-30(24)39)21-15-8-6-7-9-17(15)33-25(21)26(22)35;1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-14-16(32)10-13-20(22)24-26-25(29(36)34-30(26)37)23-19-8-6-7-9-21(19)33-27(23)28(24)35/h6-12,19-20,27-28,33,36-37H,13H2,1-5H3,(H,34,38,39);6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t19?,20-,27-,28+;17?,18-/m01/s1.

What are the key properties of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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 1146.29 g/mol, XLogP of 13.88, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-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-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-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 159891344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).