tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate

C50H67N3O12 — CID 164574111

About tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate (PubChem CID 164574111) has the molecular formula C50H67N3O12 and a molecular weight of 902.09 g/mol. Its IUPAC name is tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate
• PubChem CID: 164574111
• Molecular Formula: C50H67N3O12
• Molecular Weight: 902.09 g/mol
• Exact Mass: 901.47
• IUPAC Name: tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)Nc1cccc(CC23CC([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)(C2)C3)c1
• InChI: InChI=1S/C50H67N3O12/c1-44(2,3)63-39(59)15-14-34(53-38(58)23-51-43(61)65-45(4,5)6)41(60)52-30-11-9-10-28(18-30)21-48-25-49(26-48,27-48)42-62-37-20-33-32-13-12-29-19-31(55)16-17-46(29,7)40(32)35(56)22-47(33,8)50(37,64-42)36(57)24-54/h9-11,16-19,32-35,37,40,42,54,56H,12-15,20-27H2,1-8H3,(H,51,61)(H,52,60)(H,53,58)/t32-,33-,34-,35-,37+,40+,42+,46-,47-,48?,49?,50+/m0/s1
• InChIKey: YJNXCSOTMPNNQB-WLPOFLAZSA-N
• XLogP: 5.40
• TPSA: 215.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.09
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate (CID 164574111) is tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)Nc1cccc(CC23CC([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)(C2)C3)c1.

What is the InChIKey of tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate?

The InChIKey is YJNXCSOTMPNNQB-WLPOFLAZSA-N. The full InChI is InChI=1S/C50H67N3O12/c1-44(2,3)63-39(59)15-14-34(53-38(58)23-51-43(61)65-45(4,5)6)41(60)52-30-11-9-10-28(18-30)21-48-25-49(26-48,27-48)42-62-37-20-33-32-13-12-29-19-31(55)16-17-46(29,7)40(32)35(56)22-47(33,8)50(37,64-42)36(57)24-54/h9-11,16-19,32-35,37,40,42,54,56H,12-15,20-27H2,1-8H3,(H,51,61)(H,52,60)(H,53,58)/t32-,33-,34-,35-,37+,40+,42+,46-,47-,48?,49?,50+/m0/s1.

What are the key properties of tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate has a molecular weight of 902.09 g/mol, XLogP of 5.40, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]anilino]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 164574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).