(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C49H70N8O14 — CID 11980006

About (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 11980006) has the molecular formula C49H70N8O14 and a molecular weight of 995.14 g/mol. Its IUPAC name is (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 11980006
• Molecular Formula: C49H70N8O14
• Molecular Weight: 995.14 g/mol
• Exact Mass: 994.50
• IUPAC Name: (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
• InChI: InChI=1S/C49H70N8O14/c1-3-31(2)45(49(67)53-35(46(50)64)27-33-19-21-40(58)38(29-33)56(68)69)55-42(60)18-14-9-7-5-4-6-8-10-15-25-51-47(65)36(28-34-20-22-41(59)39(30-34)57(70)71)54-48(66)37(26-32-16-12-11-13-17-32)52-43(61)23-24-44(62)63/h19-24,29-32,35-37,45,58-59H,3-18,25-28H2,1-2H3,(H2,50,64)(H,51,65)(H,52,61)(H,53,67)(H,54,66)(H,55,60)(H,62,63)/b24-23+/t31-,35+,36+,37+,45+/m1/s1
• InChIKey: ZDNIYLRJHBNWFO-UNSOUNPSSA-N
• XLogP: 4.80
• TPSA: 352.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.14
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 11980006) is (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CC[C@@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O.

What is the InChIKey of (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

The InChIKey is ZDNIYLRJHBNWFO-UNSOUNPSSA-N. The full InChI is InChI=1S/C49H70N8O14/c1-3-31(2)45(49(67)53-35(46(50)64)27-33-19-21-40(58)38(29-33)56(68)69)55-42(60)18-14-9-7-5-4-6-8-10-15-25-51-47(65)36(28-34-20-22-41(59)39(30-34)57(70)71)54-48(66)37(26-32-16-12-11-13-17-32)52-43(61)23-24-44(62)63/h19-24,29-32,35-37,45,58-59H,3-18,25-28H2,1-2H3,(H2,50,64)(H,51,65)(H,52,61)(H,53,67)(H,54,66)(H,55,60)(H,62,63)/b24-23+/t31-,35+,36+,37+,45+/m1/s1.

What are the key properties of (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 995.14 g/mol, XLogP of 4.80, 32 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11980006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).