dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate

C66H65N2O16P — CID 158080614

IUPACdibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate
SMILESO=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CC(CCOP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C66H65N2O16P/c69-55(34-35-61(65(73)81-43-50-23-11-4-12-24-50)67-66(74)82-45-60-58-27-15-13-25-56(58)57-26-14-16-28-59(57)60)39-52(63(71)79-41-48-19-7-2-8-20-48)37-38-83-85(77,84-44-51-29-32-54(33-30-51)68(75)76)46-53(64(72)80-42-49-21-9-3-10-22-49)31-36-62(70)78-40-47-17-5-1-6-18-47/h1-30,32-33,52-53,60-61H,31,34-46H2,(H,67,74)/t52?,53?,61-,85?/m0/s1
InChIKeyPOHYKEWGKNOKKS-MFYVMLKCSA-N
MW1173.22 g/mol
LogP12.34
Rot. Bonds32

About dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate

dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate (PubChem CID 158080614) has the molecular formula C66H65N2O16P and a molecular weight of 1173.22 g/mol. Its IUPAC name is dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate.

Molecular Properties

Compound Namedibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate
PubChem CID158080614
Molecular FormulaC66H65N2O16P
Molecular Weight1173.22 g/mol
Exact Mass1172.41
IUPAC Namedibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate
SMILESO=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CC(CCOP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C66H65N2O16P/c69-55(34-35-61(65(73)81-43-50-23-11-4-12-24-50)67-66(74)82-45-60-58-27-15-13-25-56(58)57-26-14-16-28-59(57)60)39-52(63(71)79-41-48-19-7-2-8-20-48)37-38-83-85(77,84-44-51-29-32-54(33-30-51)68(75)76)46-53(64(72)80-42-49-21-9-3-10-22-49)31-36-62(70)78-40-47-17-5-1-6-18-47/h1-30,32-33,52-53,60-61H,31,34-46H2,(H,67,74)/t52?,53?,61-,85?/m0/s1
InChIKeyPOHYKEWGKNOKKS-MFYVMLKCSA-N
XLogP12.34
TPSA239.27 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.22
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium
CID 159812447
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid
CID 132577332
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
CID 15339931
dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate
CID 175526537
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480

Frequently Asked Questions

What is the IUPAC name of dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate?
The IUPAC name of dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate (CID 158080614) is dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate.
What is the SMILES notation for dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate?
The canonical SMILES for dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate is O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CC(CCOP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate?
The InChIKey is POHYKEWGKNOKKS-MFYVMLKCSA-N. The full InChI is InChI=1S/C66H65N2O16P/c69-55(34-35-61(65(73)81-43-50-23-11-4-12-24-50)67-66(74)82-45-60-58-27-15-13-25-56(58)57-26-14-16-28-59(57)60)39-52(63(71)79-41-48-19-7-2-8-20-48)37-38-83-85(77,84-44-51-29-32-54(33-30-51)68(75)76)46-53(64(72)80-42-49-21-9-3-10-22-49)31-36-62(70)78-40-47-17-5-1-6-18-47/h1-30,32-33,52-53,60-61H,31,34-46H2,(H,67,74)/t52?,53?,61-,85?/m0/s1.
What are the key properties of dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate?
dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate has a molecular weight of 1173.22 g/mol, XLogP of 12.34, 32 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate is sourced from PubChem (CID 158080614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).