2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid

C31H30N6O5 — CID 74223024

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid
SMILESCc1nnc(-c2ccc(C(=O)NCCCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)nn1
InChIInChI=1S/C31H30N6O5/c1-19-34-36-28(37-35-19)20-13-15-21(16-14-20)29(38)32-17-7-6-12-27(30(39)40)33-31(41)42-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,13-16,26-27H,6-7,12,17-18H2,1H3,(H,32,38)(H,33,41)(H,39,40)
InChIKeyITTVSARVAAUAKA-UHFFFAOYSA-N
MW566.62 g/mol
LogP4.13
Rot. Bonds11

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid (PubChem CID 74223024) has the molecular formula C31H30N6O5 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid
PubChem CID74223024
Molecular FormulaC31H30N6O5
Molecular Weight566.62 g/mol
Exact Mass566.23
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid
SMILESCc1nnc(-c2ccc(C(=O)NCCCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)nn1
InChIInChI=1S/C31H30N6O5/c1-19-34-36-28(37-35-19)20-13-15-21(16-14-20)29(38)32-17-7-6-12-27(30(39)40)33-31(41)42-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,13-16,26-27H,6-7,12,17-18H2,1H3,(H,32,38)(H,33,41)(H,39,40)
InChIKeyITTVSARVAAUAKA-UHFFFAOYSA-N
XLogP4.13
TPSA156.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate
CID 169066708
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid
CID 134715297
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
CID 88902842
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid (CID 74223024) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid is Cc1nnc(-c2ccc(C(=O)NCCCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)nn1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid?
The InChIKey is ITTVSARVAAUAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O5/c1-19-34-36-28(37-35-19)20-13-15-21(16-14-20)29(38)32-17-7-6-12-27(30(39)40)33-31(41)42-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,13-16,26-27H,6-7,12,17-18H2,1H3,(H,32,38)(H,33,41)(H,39,40).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid has a molecular weight of 566.62 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 74223024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).