15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate

C48H41FN2O7 — CID 156828180

IUPAC15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)OC2=CCc3c2ccc2c3ccc3ccccc32)ccc1F
InChIInChI=1S/C48H41FN2O7/c1-48(2,3)58-44(52)25-23-41(51-47(55)56-27-39-33-14-8-6-12-31(33)32-13-7-9-15-34(32)39)45(53)50-42-26-29(17-22-40(42)49)46(54)57-43-24-21-37-36-18-16-28-10-4-5-11-30(28)35(36)19-20-38(37)43/h4-20,22,24,26,39,41H,21,23,25,27H2,1-3H3,(H,50,53)(H,51,55)/t41-/m0/s1
InChIKeyPNBVTHYLCJTQAT-RWYGWLOXSA-N
MW776.86 g/mol
LogP9.85
Rot. Bonds10

About 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate

15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate (PubChem CID 156828180) has the molecular formula C48H41FN2O7 and a molecular weight of 776.86 g/mol. Its IUPAC name is 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Name15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate
PubChem CID156828180
Molecular FormulaC48H41FN2O7
Molecular Weight776.86 g/mol
Exact Mass776.29
IUPAC Name15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)OC2=CCc3c2ccc2c3ccc3ccccc32)ccc1F
InChIInChI=1S/C48H41FN2O7/c1-48(2,3)58-44(52)25-23-41(51-47(55)56-27-39-33-14-8-6-12-31(33)32-13-7-9-15-34(32)39)45(53)50-42-26-29(17-22-40(42)49)46(54)57-43-24-21-37-36-18-16-28-10-4-5-11-30(28)35(36)19-20-38(37)43/h4-20,22,24,26,39,41H,21,23,25,27H2,1-3H3,(H,50,53)(H,51,55)/t41-/m0/s1
InChIKeyPNBVTHYLCJTQAT-RWYGWLOXSA-N
XLogP9.85
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 44357011
[(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate
CID 58176289
dibenzyl 5-[[(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzene-1,3-dicarboxylate
CID 69986654
Ethyl 3-[[2-[benzyl-[2-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
CID 70030827
Ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
CID 70033877
tert-butyl N-[(2S)-1-[[(1S)-2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 132136857
tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 139452375
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate
CID 156565162
tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate
CID 156565163
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-fluorobenzoate
CID 156565174
tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-fluorobenzoate
CID 156565175
15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-fluorobenzoate
CID 156828177

Frequently Asked Questions

What is the IUPAC name of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate?
The IUPAC name of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate (CID 156828180) is 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate?
The canonical SMILES for 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)OC2=CCc3c2ccc2c3ccc3ccccc32)ccc1F.
What is the InChIKey of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate?
The InChIKey is PNBVTHYLCJTQAT-RWYGWLOXSA-N. The full InChI is InChI=1S/C48H41FN2O7/c1-48(2,3)58-44(52)25-23-41(51-47(55)56-27-39-33-14-8-6-12-31(33)32-13-7-9-15-34(32)39)45(53)50-42-26-29(17-22-40(42)49)46(54)57-43-24-21-37-36-18-16-28-10-4-5-11-30(28)35(36)19-20-38(37)43/h4-20,22,24,26,39,41H,21,23,25,27H2,1-3H3,(H,50,53)(H,51,55)/t41-/m0/s1.
What are the key properties of 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate?
15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate has a molecular weight of 776.86 g/mol, XLogP of 9.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15H-cyclopenta[a]phenanthren-17-yl 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 156828180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).