[1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid

C41H53N7O9 — CID 175164445

IUPAC[1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(CNC(=O)O)(NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C41H53N7O9/c1-25(22-44-39(56)57-23-32-30-12-7-5-10-28(30)29-11-6-8-13-31(29)32)20-34(49)47-33(14-9-19-43-36(42)51)35(50)46-27-17-15-26(16-18-27)21-41(40(2,3)4,48-38(54)55)24-45-37(52)53/h5-8,10-13,15-18,25,32-33,45,48H,9,14,19-24H2,1-4H3,(H,44,56)(H,46,50)(H,47,49)(H,52,53)(H,54,55)(H3,42,43,51)/t25?,33-,41?/m0/s1
InChIKeyFDJBYOSIRIPTQI-MUIBKUHUSA-N
MW787.91 g/mol
LogP4.99
Rot. Bonds18

About [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 175164445) has the molecular formula C41H53N7O9 and a molecular weight of 787.91 g/mol. Its IUPAC name is [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID175164445
Molecular FormulaC41H53N7O9
Molecular Weight787.91 g/mol
Exact Mass787.39
IUPAC Name[1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(CNC(=O)O)(NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C41H53N7O9/c1-25(22-44-39(56)57-23-32-30-12-7-5-10-28(30)29-11-6-8-13-31(29)32)20-34(49)47-33(14-9-19-43-36(42)51)35(50)46-27-17-15-26(16-18-27)21-41(40(2,3)4,48-38(54)55)24-45-37(52)53/h5-8,10-13,15-18,25,32-33,45,48H,9,14,19-24H2,1-4H3,(H,44,56)(H,46,50)(H,47,49)(H,52,53)(H,54,55)(H3,42,43,51)/t25?,33-,41?/m0/s1
InChIKeyFDJBYOSIRIPTQI-MUIBKUHUSA-N
XLogP4.99
TPSA250.31 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.91
LogP ≤ 54.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
CID 59365052
(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
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
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
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
[[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
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 175164445) is [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(CNC(=O)O)(NC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is FDJBYOSIRIPTQI-MUIBKUHUSA-N. The full InChI is InChI=1S/C41H53N7O9/c1-25(22-44-39(56)57-23-32-30-12-7-5-10-28(30)29-11-6-8-13-31(29)32)20-34(49)47-33(14-9-19-43-36(42)51)35(50)46-27-17-15-26(16-18-27)21-41(40(2,3)4,48-38(54)55)24-45-37(52)53/h5-8,10-13,15-18,25,32-33,45,48H,9,14,19-24H2,1-4H3,(H,44,56)(H,46,50)(H,47,49)(H,52,53)(H,54,55)(H3,42,43,51)/t25?,33-,41?/m0/s1.
What are the key properties of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 787.91 g/mol, XLogP of 4.99, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2S)-5-(carbamoylamino)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-[(carboxyamino)methyl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 175164445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).