tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C53H59FN6O7 — CID 168722086

About tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 168722086) has the molecular formula C53H59FN6O7 and a molecular weight of 911.09 g/mol. Its IUPAC name is tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• PubChem CID: 168722086
• Molecular Formula: C53H59FN6O7
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.44
• IUPAC Name: tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(Cc3ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c3ccc(F)cc32)c1C
• InChI: InChI=1S/C53H59FN6O7/c1-8-59(9-2)27-26-55-50(63)48-32(3)45(56-33(48)4)29-42-41-28-35(54)20-24-46(41)60(51(42)64)30-34-18-21-36(22-19-34)57-49(62)44(23-25-47(61)67-53(5,6)7)58-52(65)66-31-43-39-16-12-10-14-37(39)38-15-11-13-17-40(38)43/h10-22,24,28-29,43-44,56H,8-9,23,25-27,30-31H2,1-7H3,(H,55,63)(H,57,62)(H,58,65)/b42-29-/t44-/m0/s1
• InChIKey: NBRSJVRCMIYLRZ-YLMKFYMXSA-N
• XLogP: 8.90
• TPSA: 162.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 168722086) is tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(Cc3ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c3ccc(F)cc32)c1C.

What is the InChIKey of tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The InChIKey is NBRSJVRCMIYLRZ-YLMKFYMXSA-N. The full InChI is InChI=1S/C53H59FN6O7/c1-8-59(9-2)27-26-55-50(63)48-32(3)45(56-33(48)4)29-42-41-28-35(54)20-24-46(41)60(51(42)64)30-34-18-21-36(22-19-34)57-49(62)44(23-25-47(61)67-53(5,6)7)58-52(65)66-31-43-39-16-12-10-14-37(39)38-15-11-13-17-40(38)43/h10-22,24,28-29,43-44,56H,8-9,23,25-27,30-31H2,1-7H3,(H,55,63)(H,57,62)(H,58,65)/b42-29-/t44-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 911.09 g/mol, XLogP of 8.90, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindol-1-yl]methyl]anilino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 168722086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).