2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

C59H79N5O12 — CID 137151571

About 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 137151571) has the molecular formula C59H79N5O12 and a molecular weight of 1050.30 g/mol. Its IUPAC name is 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 137151571
• Molecular Formula: C59H79N5O12
• Molecular Weight: 1050.30 g/mol
• Exact Mass: 1049.57
• IUPAC Name: 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)c1ccccc1)NC(=O)C(NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)/N=C(\C)C1=C(O)CC(C)(C)CC1=O)[C@@H](C)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C59H79N5O12/c1-35(2)50(55(71)73-12)63-53(69)45(29-30-48(67)76-59(10,11)38-22-14-13-15-23-38)62-54(70)51(37(4)75-57(5,6)7)64-52(68)44(61-36(3)49-46(65)32-58(8,9)33-47(49)66)28-20-21-31-60-56(72)74-34-43-41-26-18-16-24-39(41)40-25-17-19-27-42(40)43/h13-19,22-27,35,37,43-45,50-51,65H,20-21,28-34H2,1-12H3,(H,60,72)(H,62,70)(H,63,69)(H,64,68)/b61-36+/t37-,44+,45+,50+,51?/m1/s1
• InChIKey: CWLVCRJNKSSUMJ-VTVMDHNNSA-N
• XLogP: 8.47
• TPSA: 237.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.30
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 137151571) is 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is COC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)c1ccccc1)NC(=O)C(NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)/N=C(\C)C1=C(O)CC(C)(C)CC1=O)[C@@H](C)OC(C)(C)C)C(C)C.

What is the InChIKey of 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is CWLVCRJNKSSUMJ-VTVMDHNNSA-N. The full InChI is InChI=1S/C59H79N5O12/c1-35(2)50(55(71)73-12)63-53(69)45(29-30-48(67)76-59(10,11)38-22-14-13-15-23-38)62-54(70)51(37(4)75-57(5,6)7)64-52(68)44(61-36(3)49-46(65)32-58(8,9)33-47(49)66)28-20-21-31-60-56(72)74-34-43-41-26-18-16-24-39(41)40-25-17-19-27-42(40)43/h13-19,22-27,35,37,43-45,50-51,65H,20-21,28-34H2,1-12H3,(H,60,72)(H,62,70)(H,63,69)(H,64,68)/b61-36+/t37-,44+,45+,50+,51?/m1/s1.

What are the key properties of 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1050.30 g/mol, XLogP of 8.47, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 137151571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).