methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate

C40H52N4O8 — CID 71462948

About methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate

methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate (PubChem CID 71462948) has the molecular formula C40H52N4O8 and a molecular weight of 716.88 g/mol. Its IUPAC name is methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate
• PubChem CID: 71462948
• Molecular Formula: C40H52N4O8
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.38
• IUPAC Name: methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)Oc2ccc(cc2)C[C@@H](C(=O)OC)NC1=O
• InChI: InChI=1S/C40H52N4O8/c1-7-25(2)35-37(47)42-33(38(48)50-6)23-28-15-19-30(20-16-28)51-29-17-13-27(14-18-29)22-32(36(46)44-35)41-24-34(45)31(21-26-11-9-8-10-12-26)43-39(49)52-40(3,4)5/h8-20,25,31-35,41,45H,7,21-24H2,1-6H3,(H,42,47)(H,43,49)(H,44,46)/t25-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: RXMINEMCFPIGKS-UCDZOKANSA-N
• XLogP: 4.22
• TPSA: 164.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate (CID 71462948) is methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate is CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)Oc2ccc(cc2)C[C@@H](C(=O)OC)NC1=O.

What is the InChIKey of methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate?

The InChIKey is RXMINEMCFPIGKS-UCDZOKANSA-N. The full InChI is InChI=1S/C40H52N4O8/c1-7-25(2)35-37(47)42-33(38(48)50-6)23-28-15-19-30(20-16-28)51-29-17-13-27(14-18-29)22-32(36(46)44-35)41-24-34(45)31(21-26-11-9-8-10-12-26)43-39(49)52-40(3,4)5/h8-20,25,31-35,41,45H,7,21-24H2,1-6H3,(H,42,47)(H,43,49)(H,44,46)/t25-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate?

methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate has a molecular weight of 716.88 g/mol, XLogP of 4.22, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S)-11-[(2S)-butan-2-yl]-14-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.23,6]docosa-1(18),3(22),4,6(21),16,19-hexaene-8-carboxylate is sourced from PubChem (CID 71462948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).