tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate

C90H110N14O22 — CID 22837218

About tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate (PubChem CID 22837218) has the molecular formula C90H110N14O22 and a molecular weight of 1739.95 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate
• PubChem CID: 22837218
• Molecular Formula: C90H110N14O22
• Molecular Weight: 1739.95 g/mol
• Exact Mass: 1738.79
• IUPAC Name: tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CCNc1ccc(NCCN(CC(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)OCC2c3ccccc3-c3ccccc32)c2c1C(=O)c1c(O)ccc(O)c1C2=O)C(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
• InChI: InChI=1S/C90H110N14O22/c1-47(2)37-63(81(91)115)101-83(117)49(5)97-85(119)65(39-73(111)125-89(7,8)9)99-69(107)41-95-71(109)43-103(87(121)123-45-59-55-25-17-13-21-51(55)52-22-14-18-26-56(52)59)35-33-93-61-29-30-62(76-75(61)79(113)77-67(105)31-32-68(106)78(77)80(76)114)94-34-36-104(88(122)124-46-60-57-27-19-15-23-53(57)54-24-16-20-28-58(54)60)44-72(110)96-42-70(108)100-66(40-74(112)126-90(10,11)12)86(120)98-50(6)84(118)102-64(82(92)116)38-48(3)4/h13-32,47-50,59-60,63-66,93-94,105-106H,33-46H2,1-12H3,(H2,91,115)(H2,92,116)(H,95,109)(H,96,110)(H,97,119)(H,98,120)(H,99,107)(H,100,108)(H,101,117)(H,102,118)/t49-,50-,63-,64-,65-,66-/m0/s1
• InChIKey: SZZYZPMRKCHPNE-QAVQFIRASA-N
• XLogP: 4.91
• TPSA: 529.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.95
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate (CID 22837218) is tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CCNc1ccc(NCCN(CC(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)OCC2c3ccccc3-c3ccccc32)c2c1C(=O)c1c(O)ccc(O)c1C2=O)C(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.

What is the InChIKey of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate?

The InChIKey is SZZYZPMRKCHPNE-QAVQFIRASA-N. The full InChI is InChI=1S/C90H110N14O22/c1-47(2)37-63(81(91)115)101-83(117)49(5)97-85(119)65(39-73(111)125-89(7,8)9)99-69(107)41-95-71(109)43-103(87(121)123-45-59-55-25-17-13-21-51(55)52-22-14-18-26-56(52)59)35-33-93-61-29-30-62(76-75(61)79(113)77-67(105)31-32-68(106)78(77)80(76)114)94-34-36-104(88(122)124-46-60-57-27-19-15-23-53(57)54-24-16-20-28-58(54)60)44-72(110)96-42-70(108)100-66(40-74(112)126-90(10,11)12)86(120)98-50(6)84(118)102-64(82(92)116)38-48(3)4/h13-32,47-50,59-60,63-66,93-94,105-106H,33-46H2,1-12H3,(H2,91,115)(H2,92,116)(H,95,109)(H,96,110)(H,97,119)(H,98,120)(H,99,107)(H,100,108)(H,101,117)(H,102,118)/t49-,50-,63-,64-,65-,66-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate?

tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate has a molecular weight of 1739.95 g/mol, XLogP of 4.91, 40 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 22837218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).