tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C53H66FN7O15 — CID 11115781

About tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 11115781) has the molecular formula C53H66FN7O15 and a molecular weight of 1060.14 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 11115781
• Molecular Formula: C53H66FN7O15
• Molecular Weight: 1060.14 g/mol
• Exact Mass: 1059.46
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: C=CCOc1c(O)cc([C@@H](NC(=O)[C@H](CC(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c2ccc(F)c([N+](=O)[O-])c2)C(=O)NC)cc1OC
• InChI: InChI=1S/C53H66FN7O15/c1-12-23-75-47-40(62)26-33(27-41(47)74-11)44(50(67)55-7)58-48(65)37(28-42(63)57-43(30-13-18-34(72-9)19-14-30)31-15-20-35(73-10)21-16-31)56-51(68)45(46(64)32-17-22-36(54)38(25-32)61(70)71)59-49(66)39(24-29(2)3)60(8)52(69)76-53(4,5)6/h12-22,25-27,29,37,39,43-46,62,64H,1,23-24,28H2,2-11H3,(H,55,67)(H,56,68)(H,57,63)(H,58,65)(H,59,66)/t37-,39+,44+,45+,46+/m0/s1
• InChIKey: LVWPNLLRYVIHLB-FWSZBSDCSA-N
• XLogP: 5.21
• TPSA: 295.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.14
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 11115781) is tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is C=CCOc1c(O)cc([C@@H](NC(=O)[C@H](CC(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O)c2ccc(F)c([N+](=O)[O-])c2)C(=O)NC)cc1OC.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is LVWPNLLRYVIHLB-FWSZBSDCSA-N. The full InChI is InChI=1S/C53H66FN7O15/c1-12-23-75-47-40(62)26-33(27-41(47)74-11)44(50(67)55-7)58-48(65)37(28-42(63)57-43(30-13-18-34(72-9)19-14-30)31-15-20-35(73-10)21-16-31)56-51(68)45(46(64)32-17-22-36(54)38(25-32)61(70)71)59-49(66)39(24-29(2)3)60(8)52(69)76-53(4,5)6/h12-22,25-27,29,37,39,43-46,62,64H,1,23-24,28H2,2-11H3,(H,55,67)(H,56,68)(H,57,63)(H,58,65)(H,59,66)/t37-,39+,44+,45+,46+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 1060.14 g/mol, XLogP of 5.21, 25 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 11115781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).