[4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C58H52N6O11 — CID 170907074

IUPAC[4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C58H52N6O11/c1-37(59-53(66)38(2)60-56(69)73-36-50-48-24-14-12-22-46(48)47-23-13-15-25-49(47)50)54(67)62-51(55(68)61-43-28-26-39(27-29-43)35-74-57(70)75-45-32-30-44(31-33-45)64(71)72)34-52(65)63-58(40-16-6-3-7-17-40,41-18-8-4-9-19-41)42-20-10-5-11-21-42/h3-33,37-38,50-51H,34-36H2,1-2H3,(H,59,66)(H,60,69)(H,61,68)(H,62,67)(H,63,65)/t37-,38+,51+/m1/s1
InChIKeyZDKGYXCCQNCWNX-DKMSOYSOSA-N
MW1009.09 g/mol
LogP8.66
Rot. Bonds19

About [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 170907074) has the molecular formula C58H52N6O11 and a molecular weight of 1009.09 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID170907074
Molecular FormulaC58H52N6O11
Molecular Weight1009.09 g/mol
Exact Mass1008.37
IUPAC Name[4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C58H52N6O11/c1-37(59-53(66)38(2)60-56(69)73-36-50-48-24-14-12-22-46(48)47-23-13-15-25-49(47)50)54(67)62-51(55(68)61-43-28-26-39(27-29-43)35-74-57(70)75-45-32-30-44(31-33-45)64(71)72)34-52(65)63-58(40-16-6-3-7-17-40,41-18-8-4-9-19-41)42-20-10-5-11-21-42/h3-33,37-38,50-51H,34-36H2,1-2H3,(H,59,66)(H,60,69)(H,61,68)(H,62,67)(H,63,65)/t37-,38+,51+/m1/s1
InChIKeyZDKGYXCCQNCWNX-DKMSOYSOSA-N
XLogP8.66
TPSA233.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.09
LogP ≤ 58.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 135393462
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122403000
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 166770909
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 175468326
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 86718856
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 159196065

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 170907074) is [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is ZDKGYXCCQNCWNX-DKMSOYSOSA-N. The full InChI is InChI=1S/C58H52N6O11/c1-37(59-53(66)38(2)60-56(69)73-36-50-48-24-14-12-22-46(48)47-23-13-15-25-49(47)50)54(67)62-51(55(68)61-43-28-26-39(27-29-43)35-74-57(70)75-45-32-30-44(31-33-45)64(71)72)34-52(65)63-58(40-16-6-3-7-17-40,41-18-8-4-9-19-41)42-20-10-5-11-21-42/h3-33,37-38,50-51H,34-36H2,1-2H3,(H,59,66)(H,60,69)(H,61,68)(H,62,67)(H,63,65)/t37-,38+,51+/m1/s1.
What are the key properties of [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1009.09 g/mol, XLogP of 8.66, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 170907074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).