benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C48H44Cl2N6O9 — CID 11007501

About benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11007501) has the molecular formula C48H44Cl2N6O9 and a molecular weight of 919.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11007501
• Molecular Formula: C48H44Cl2N6O9
• Molecular Weight: 919.82 g/mol
• Exact Mass: 918.25
• IUPAC Name: benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@](c2ccccc2O)(c2oc(nc2-c2nc(Cl)c(-c4c(Cl)[nH]c5ccccc45)o2)[C@H](C(C)C)NC1=O)[C@@H](O)O3
• InChI: InChI=1S/C48H44Cl2N6O9/c1-23(2)35(55-47(61)62-22-25-12-6-5-7-13-25)43(59)52-31-21-26-18-19-33-29(20-26)48(46(60)63-33,28-15-9-11-17-32(28)57)39-37(54-44(65-39)36(24(3)4)53-42(31)58)45-56-41(50)38(64-45)34-27-14-8-10-16-30(27)51-40(34)49/h5-20,23-24,31,35-36,46,51,57,60H,21-22H2,1-4H3,(H,52,59)(H,53,58)(H,55,61)/t31-,35-,36-,46-,48-/m0/s1
• InChIKey: TXYQZVFQARSMQP-MJCCXEFJSA-N
• XLogP: 8.34
• TPSA: 214.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.82
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 11007501) is benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@](c2ccccc2O)(c2oc(nc2-c2nc(Cl)c(-c4c(Cl)[nH]c5ccccc45)o2)[C@H](C(C)C)NC1=O)[C@@H](O)O3.

What is the InChIKey of benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TXYQZVFQARSMQP-MJCCXEFJSA-N. The full InChI is InChI=1S/C48H44Cl2N6O9/c1-23(2)35(55-47(61)62-22-25-12-6-5-7-13-25)43(59)52-31-21-26-18-19-33-29(20-26)48(46(60)63-33,28-15-9-11-17-32(28)57)39-37(54-44(65-39)36(24(3)4)53-42(31)58)45-56-41(50)38(64-45)34-27-14-8-10-16-30(27)51-40(34)49/h5-20,23-24,31,35-36,46,51,57,60H,21-22H2,1-4H3,(H,52,59)(H,53,58)(H,55,61)/t31-,35-,36-,46-,48-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 919.82 g/mol, XLogP of 8.34, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(1S,6S,9S,16S)-3-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-16-hydroxy-1-(2-hydroxyphenyl)-8-oxo-6-propan-2-yl-15,19-dioxa-4,7-diazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-9-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11007501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).