tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate

C62H73N3O12 — CID 177092269

About tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate (PubChem CID 177092269) has the molecular formula C62H73N3O12 and a molecular weight of 1052.27 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 177092269
• Molecular Formula: C62H73N3O12
• Molecular Weight: 1052.27 g/mol
• Exact Mass: 1051.52
• IUPAC Name: tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CC2(CC(Cc3ccc([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)cc3)C2)C1
• InChI: InChI=1S/C62H73N3O12/c1-58(2,3)76-53(71)21-20-48(65-52(70)32-63-57(73)74-34-46-43-12-8-6-10-41(43)42-11-7-9-13-44(42)46)55(72)64-39-29-61(30-39)27-36(28-61)24-35-14-16-37(17-15-35)56-75-51-26-47-45-19-18-38-25-40(67)22-23-59(38,4)54(45)49(68)31-60(47,5)62(51,77-56)50(69)33-66/h6-17,22-23,25,36,39,45-49,51,54,56,66,68H,18-21,24,26-34H2,1-5H3,(H,63,73)(H,64,72)(H,65,70)/t36?,39?,45-,47-,48-,49-,51+,54+,56+,59-,60-,61?,62+/m0/s1
• InChIKey: FHFKTFGTBOKBOO-AKURXLNHSA-N
• XLogP: 7.65
• TPSA: 215.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.27
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate (CID 177092269) is tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CC2(CC(Cc3ccc([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)cc3)C2)C1.

What is the InChIKey of tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate?

The InChIKey is FHFKTFGTBOKBOO-AKURXLNHSA-N. The full InChI is InChI=1S/C62H73N3O12/c1-58(2,3)76-53(71)21-20-48(65-52(70)32-63-57(73)74-34-46-43-12-8-6-10-41(43)42-11-7-9-13-44(42)46)55(72)64-39-29-61(30-39)27-36(28-61)24-35-14-16-37(17-15-35)56-75-51-26-47-45-19-18-38-25-40(67)22-23-59(38,4)54(45)49(68)31-60(47,5)62(51,77-56)50(69)33-66/h6-17,22-23,25,36,39,45-49,51,54,56,66,68H,18-21,24,26-34H2,1-5H3,(H,63,73)(H,64,72)(H,65,70)/t36?,39?,45-,47-,48-,49-,51+,54+,56+,59-,60-,61?,62+/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate?

tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1052.27 g/mol, XLogP of 7.65, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[6-[[4-[(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]phenyl]methyl]spiro[3.3]heptan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 177092269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).