[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid

C46H56N8O9 — CID 175361794

IUPAC[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid
SMILESCC(CC(N)Cc1ccc(O)cc1)C(=O)NN(Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(=O)O
InChIInChI=1S/C46H56N8O9/c1-27(2)40(52-45(60)63-26-38-36-11-6-4-9-34(36)35-10-5-7-12-37(35)38)43(58)51-39(13-8-22-49-44(48)59)42(57)50-32-18-14-30(15-19-32)25-54(46(61)62)53-41(56)28(3)23-31(47)24-29-16-20-33(55)21-17-29/h4-7,9-12,14-21,27-28,31,38-40,55H,8,13,22-26,47H2,1-3H3,(H,50,57)(H,51,58)(H,52,60)(H,53,56)(H,61,62)(H3,48,49,59)
InChIKeyLXUOPQXKECDCBF-UHFFFAOYSA-N
MW865.00 g/mol
LogP4.93
Rot. Bonds19

About [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid

[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid (PubChem CID 175361794) has the molecular formula C46H56N8O9 and a molecular weight of 865.00 g/mol. Its IUPAC name is [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid
PubChem CID175361794
Molecular FormulaC46H56N8O9
Molecular Weight865.00 g/mol
Exact Mass864.42
IUPAC Name[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid
SMILESCC(CC(N)Cc1ccc(O)cc1)C(=O)NN(Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(=O)O
InChIInChI=1S/C46H56N8O9/c1-27(2)40(52-45(60)63-26-38-36-11-6-4-9-34(36)35-10-5-7-12-37(35)38)43(58)51-39(13-8-22-49-44(48)59)42(57)50-32-18-14-30(15-19-32)25-54(46(61)62)53-41(56)28(3)23-31(47)24-29-16-20-33(55)21-17-29/h4-7,9-12,14-21,27-28,31,38-40,55H,8,13,22-26,47H2,1-3H3,(H,50,57)(H,51,58)(H,52,60)(H,53,56)(H,61,62)(H3,48,49,59)
InChIKeyLXUOPQXKECDCBF-UHFFFAOYSA-N
XLogP4.93
TPSA267.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 54.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
CID 169013557
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70792717
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2,3,4,6-tetrafluoro-5-iodophenyl) carbonate
CID 135271870
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 175281206
propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
CID 137034083
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)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-oxopentanoate
CID 176671628
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127

Frequently Asked Questions

What is the IUPAC name of [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid?
The IUPAC name of [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid (CID 175361794) is [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid.
What is the SMILES notation for [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid?
The canonical SMILES for [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid is CC(CC(N)Cc1ccc(O)cc1)C(=O)NN(Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(=O)O.
What is the InChIKey of [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid?
The InChIKey is LXUOPQXKECDCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O9/c1-27(2)40(52-45(60)63-26-38-36-11-6-4-9-34(36)35-10-5-7-12-37(35)38)43(58)51-39(13-8-22-49-44(48)59)42(57)50-32-18-14-30(15-19-32)25-54(46(61)62)53-41(56)28(3)23-31(47)24-29-16-20-33(55)21-17-29/h4-7,9-12,14-21,27-28,31,38-40,55H,8,13,22-26,47H2,1-3H3,(H,50,57)(H,51,58)(H,52,60)(H,53,56)(H,61,62)(H3,48,49,59).
What are the key properties of [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid?
[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid has a molecular weight of 865.00 g/mol, XLogP of 4.93, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid is sourced from PubChem (CID 175361794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).