9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C55H47N5O7 — CID 10795782

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C55H47N5O7/c56-51(61)36-29-37(57-52(62)49(27-34-15-3-1-4-16-34)59-54(64)66-32-47-43-23-11-7-19-39(43)40-20-8-12-24-44(40)47)31-38(30-36)58-53(63)50(28-35-17-5-2-6-18-35)60-55(65)67-33-48-45-25-13-9-21-41(45)42-22-10-14-26-46(42)48/h1-26,29-31,47-50H,27-28,32-33H2,(H2,56,61)(H,57,62)(H,58,63)(H,59,64)(H,60,65)/t49-,50-/m0/s1
InChIKeyCLSLZHLOOVHCFW-WLTNIFSVSA-N
MW890.01 g/mol
LogP8.96
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10795782) has the molecular formula C55H47N5O7 and a molecular weight of 890.01 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10795782
Molecular FormulaC55H47N5O7
Molecular Weight890.01 g/mol
Exact Mass889.35
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C55H47N5O7/c56-51(61)36-29-37(57-52(62)49(27-34-15-3-1-4-16-34)59-54(64)66-32-47-43-23-11-7-19-39(43)40-20-8-12-24-44(40)47)31-38(30-36)58-53(63)50(28-35-17-5-2-6-18-35)60-55(65)67-33-48-45-25-13-9-21-41(45)42-22-10-14-26-46(42)48/h1-26,29-31,47-50H,27-28,32-33H2,(H2,56,61)(H,57,62)(H,58,63)(H,59,64)(H,60,65)/t49-,50-/m0/s1
InChIKeyCLSLZHLOOVHCFW-WLTNIFSVSA-N
XLogP8.96
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.01
LogP ≤ 58.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]cyclopropane-1-carboxylic acid
CID 165471606

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10795782) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is NC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is CLSLZHLOOVHCFW-WLTNIFSVSA-N. The full InChI is InChI=1S/C55H47N5O7/c56-51(61)36-29-37(57-52(62)49(27-34-15-3-1-4-16-34)59-54(64)66-32-47-43-23-11-7-19-39(43)40-20-8-12-24-44(40)47)31-38(30-36)58-53(63)50(28-35-17-5-2-6-18-35)60-55(65)67-33-48-45-25-13-9-21-41(45)42-22-10-14-26-46(42)48/h1-26,29-31,47-50H,27-28,32-33H2,(H2,56,61)(H,57,62)(H,58,63)(H,59,64)(H,60,65)/t49-,50-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 890.01 g/mol, XLogP of 8.96, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10795782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).